[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

C151H189F22N25O17 — CID 162005890

IUPAC[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1.Cc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3F)CC2)nc(C2CCOCC2)nc1N1CCc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/2C32H42F3N5O4.C31H39F4N5O3.2C28H33F6N5O3/c2*1-20-28(31(41)39-12-6-25(7-13-39)36-26-10-16-44-19-27(26)42-2)37-29(21-8-14-43-15-9-21)38-30(20)40-11-5-22-17-24(32(33,34)35)4-3-23(22)18-40;1-19-27(30(41)39-11-5-24(6-12-39)36-26-9-15-43-18-25(26)32)37-28(20-7-13-42-14-8-20)38-29(19)40-10-4-21-16-23(31(33,34)35)3-2-22(21)17-40;2*1-16-23(25(40)38-10-6-20(7-11-38)35-21-8-12-42-15-22(21)41-2)36-26(28(32,33)34)37-24(16)39-9-5-17-3-4-19(27(29,30)31)13-18(17)14-39/h2*3-4,17,21,25-27,36H,5-16,18-19H2,1-2H3;2-3,16,20,24-26,36H,4-15,17-18H2,1H3;2*3-4,13,20-22,35H,5-12,14-15H2,1-2H3/t2*26-,27+;25-,26+;2*21-,22+/m10110/s1
InChIKeyYSVDZJMTDDLJNW-RRVXCGMVSA-N
MW3044.29 g/mol
LogP21.87
Rot. Bonds27

About [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (PubChem CID 162005890) has the molecular formula C151H189F22N25O17 and a molecular weight of 3044.29 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
PubChem CID162005890
Molecular FormulaC151H189F22N25O17
Molecular Weight3044.29 g/mol
Exact Mass3042.43
IUPAC Name[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1.Cc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3F)CC2)nc(C2CCOCC2)nc1N1CCc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/2C32H42F3N5O4.C31H39F4N5O3.2C28H33F6N5O3/c2*1-20-28(31(41)39-12-6-25(7-13-39)36-26-10-16-44-19-27(26)42-2)37-29(21-8-14-43-15-9-21)38-30(20)40-11-5-22-17-24(32(33,34)35)4-3-23(22)18-40;1-19-27(30(41)39-11-5-24(6-12-39)36-26-9-15-43-18-25(26)32)37-28(20-7-13-42-14-8-20)38-29(19)40-10-4-21-16-23(31(33,34)35)3-2-22(21)17-40;2*1-16-23(25(40)38-10-6-20(7-11-38)35-21-8-12-42-15-22(21)41-2)36-26(28(32,33)34)37-24(16)39-9-5-17-3-4-19(27(29,30)31)13-18(17)14-39/h2*3-4,17,21,25-27,36H,5-16,18-19H2,1-2H3;2-3,16,20,24-26,36H,4-15,17-18H2,1H3;2*3-4,13,20-22,35H,5-12,14-15H2,1-2H3/t2*26-,27+;25-,26+;2*21-,22+/m10110/s1
InChIKeyYSVDZJMTDDLJNW-RRVXCGMVSA-N
XLogP21.87
TPSA417.56 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds27
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003044.29
LogP ≤ 521.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 71718930
[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 53497457
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 54597148
[4-[(3-Methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
CID 54597223
[4-[(3-Methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
CID 68211567
[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 68211595
[4-[(3-Methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
CID 68211609
[4-[(3-Methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
CID 68211664
[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 68212050
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 71487641
[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 71502810
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 71607794

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (CID 162005890) is [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1.Cc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3F)CC2)nc(C2CCOCC2)nc1N1CCc2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The InChIKey is YSVDZJMTDDLJNW-RRVXCGMVSA-N. The full InChI is InChI=1S/2C32H42F3N5O4.C31H39F4N5O3.2C28H33F6N5O3/c2*1-20-28(31(41)39-12-6-25(7-13-39)36-26-10-16-44-19-27(26)42-2)37-29(21-8-14-43-15-9-21)38-30(20)40-11-5-22-17-24(32(33,34)35)4-3-23(22)18-40;1-19-27(30(41)39-11-5-24(6-12-39)36-26-9-15-43-18-25(26)32)37-28(20-7-13-42-14-8-20)38-29(19)40-10-4-21-16-23(31(33,34)35)3-2-22(21)17-40;2*1-16-23(25(40)38-10-6-20(7-11-38)35-21-8-12-42-15-22(21)41-2)36-26(28(32,33)34)37-24(16)39-9-5-17-3-4-19(27(29,30)31)13-18(17)14-39/h2*3-4,17,21,25-27,36H,5-16,18-19H2,1-2H3;2-3,16,20,24-26,36H,4-15,17-18H2,1H3;2*3-4,13,20-22,35H,5-12,14-15H2,1-2H3/t2*26-,27+;25-,26+;2*21-,22+/m10110/s1.
What are the key properties of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone has a molecular weight of 3044.29 g/mol, XLogP of 21.87, 27 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 162005890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).