N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C37H51F3N6O3 — CID 147296055

IUPACN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC[C@H](CO)CC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCC(N4CCN(CC5CC5)CC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C37H51F3N6O3/c1-24(23-47)19-34(48)31-4-2-3-27(31)20-33-32(37(38,39)40)21-41-36(44-33)43-29-9-7-26(8-10-29)35(49)42-28-11-13-30(14-12-28)46-17-15-45(16-18-46)22-25-5-6-25/h7-10,21,24-25,27-28,30-31,47H,2-6,11-20,22-23H2,1H3,(H,42,49)(H,41,43,44)/t24-,27-,28?,30?,31-/m0/s1
InChIKeyCVDJHGYEVGVWPW-UMWOTPHDSA-N
MW684.85 g/mol
LogP5.85
Rot. Bonds13

About N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 147296055) has the molecular formula C37H51F3N6O3 and a molecular weight of 684.85 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID147296055
Molecular FormulaC37H51F3N6O3
Molecular Weight684.85 g/mol
Exact Mass684.40
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC[C@H](CO)CC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCC(N4CCN(CC5CC5)CC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C37H51F3N6O3/c1-24(23-47)19-34(48)31-4-2-3-27(31)20-33-32(37(38,39)40)21-41-36(44-33)43-29-9-7-26(8-10-29)35(49)42-28-11-13-30(14-12-28)46-17-15-45(16-18-46)22-25-5-6-25/h7-10,21,24-25,27-28,30-31,47H,2-6,11-20,22-23H2,1H3,(H,42,49)(H,41,43,44)/t24-,27-,28?,30?,31-/m0/s1
InChIKeyCVDJHGYEVGVWPW-UMWOTPHDSA-N
XLogP5.85
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 67466679
N-[2-ethyl-5-[7-[(2R)-1-hydroxypropan-2-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 134155803
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10031824
(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 24811552
4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54576265
(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide
CID 54576480
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 54576695
1-N-[(2S,3R)-4-[(2-tert-butylpyrimidin-4-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 57508252
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 57508253
(1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 57747918
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(2-methylpropanoylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 57747937
(1S,2S,3R,4R)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 57747947

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 147296055) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C[C@H](CO)CC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCC(N4CCN(CC5CC5)CC4)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is CVDJHGYEVGVWPW-UMWOTPHDSA-N. The full InChI is InChI=1S/C37H51F3N6O3/c1-24(23-47)19-34(48)31-4-2-3-27(31)20-33-32(37(38,39)40)21-41-36(44-33)43-29-9-7-26(8-10-29)35(49)42-28-11-13-30(14-12-28)46-17-15-45(16-18-46)22-25-5-6-25/h7-10,21,24-25,27-28,30-31,47H,2-6,11-20,22-23H2,1H3,(H,42,49)(H,41,43,44)/t24-,27-,28?,30?,31-/m0/s1.
What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 684.85 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1S,2S)-2-[(3S)-4-hydroxy-3-methylbutanoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 147296055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).