[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone

C31H41F3N4O4 — CID 58035145

IUPAC[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CC[C@@H]3CCC[C@H](c4cccc(C(F)(F)F)c4)O3)c2C)CC1
InChIInChI=1S/C31H41F3N4O4/c1-20-25(10-9-24-7-4-8-27(42-24)21-5-3-6-22(17-21)31(32,33)34)35-19-36-29(20)30(39)38-14-11-23(12-15-38)37-26-13-16-41-18-28(26)40-2/h3,5-6,17,19,23-24,26-28,37H,4,7-16,18H2,1-2H3/t24-,26-,27+,28+/m0/s1
InChIKeyIDPOOJVAZJHJOK-GDWZEYGFSA-N
MW590.69 g/mol
LogP5.04
Rot. Bonds8

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (PubChem CID 58035145) has the molecular formula C31H41F3N4O4 and a molecular weight of 590.69 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
PubChem CID58035145
Molecular FormulaC31H41F3N4O4
Molecular Weight590.69 g/mol
Exact Mass590.31
IUPAC Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CC[C@@H]3CCC[C@H](c4cccc(C(F)(F)F)c4)O3)c2C)CC1
InChIInChI=1S/C31H41F3N4O4/c1-20-25(10-9-24-7-4-8-27(42-24)21-5-3-6-22(17-21)31(32,33)34)35-19-36-29(20)30(39)38-14-11-23(12-15-38)37-26-13-16-41-18-28(26)40-2/h3,5-6,17,19,23-24,26-28,37H,4,7-16,18H2,1-2H3/t24-,26-,27+,28+/m0/s1
InChIKeyIDPOOJVAZJHJOK-GDWZEYGFSA-N
XLogP5.04
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

CID 71718331
CID 71718331
3-[2-(Dimethylamino)-4-morpholin-2-ylpyrimidin-5-yl]benzamide
CID 66509789
6-(difluoromethyl)-N-[[(2R,5R)-5-phenyloxolan-2-yl]methyl]pyrimidine-4-carboxamide
CID 138023525
6-(difluoromethyl)-N-[(2R,3S)-2-phenyloxolan-3-yl]pyrimidine-4-carboxamide
CID 164640313
N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 46833746
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53240407
N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 53246681
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53246804
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53246929
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53246930
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53247050
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53247051

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (CID 58035145) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CC[C@@H]3CCC[C@H](c4cccc(C(F)(F)F)c4)O3)c2C)CC1.
What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The InChIKey is IDPOOJVAZJHJOK-GDWZEYGFSA-N. The full InChI is InChI=1S/C31H41F3N4O4/c1-20-25(10-9-24-7-4-8-27(42-24)21-5-3-6-22(17-21)31(32,33)34)35-19-36-29(20)30(39)38-14-11-23(12-15-38)37-26-13-16-41-18-28(26)40-2/h3,5-6,17,19,23-24,26-28,37H,4,7-16,18H2,1-2H3/t24-,26-,27+,28+/m0/s1.
What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone has a molecular weight of 590.69 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 58035145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).