N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide

C25H31ClN4O3 — CID 25174305

IUPACN-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide
SMILESCC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2cncnc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN4O3/c1-24(2)15-30(12-11-25(24,33)18-7-9-19(26)10-8-18)23(32)20-5-3-4-6-21(20)29-22(31)17-13-27-16-28-14-17/h7-10,13-14,16,20-21,33H,3-6,11-12,15H2,1-2H3,(H,29,31)/t20-,21+,25-/m0/s1
InChIKeyQRZHERVCGUGAEM-BKSPAHHJSA-N
MW471.00 g/mol
LogP3.56
Rot. Bonds4

About N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide (PubChem CID 25174305) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide
PubChem CID25174305
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC NameN-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide
SMILESCC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2cncnc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN4O3/c1-24(2)15-30(12-11-25(24,33)18-7-9-19(26)10-8-18)23(32)20-5-3-4-6-21(20)29-22(31)17-13-27-16-28-14-17/h7-10,13-14,16,20-21,33H,3-6,11-12,15H2,1-2H3,(H,29,31)/t20-,21+,25-/m0/s1
InChIKeyQRZHERVCGUGAEM-BKSPAHHJSA-N
XLogP3.56
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US8609678, 2-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [180]
CID 87356098
US8609678, 2-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [181]
CID 87356303
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide
CID 131954256
N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide
CID 164635574
(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one
CID 57889412
2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 67013149
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methyl-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 145724425
2-(dimethylamino)-N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]pyrimidine-5-carboxamide
CID 46965070
[2-[(4-Chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 11214672
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide
CID 23026820
methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate
CID 25057195
N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyridine-3-carboxamide
CID 25176559

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide (CID 25174305) is N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide is CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2cncnc2)CC[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide?
The InChIKey is QRZHERVCGUGAEM-BKSPAHHJSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-24(2)15-30(12-11-25(24,33)18-7-9-19(26)10-8-18)23(32)20-5-3-4-6-21(20)29-22(31)17-13-27-16-28-14-17/h7-10,13-14,16,20-21,33H,3-6,11-12,15H2,1-2H3,(H,29,31)/t20-,21+,25-/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide?
N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide has a molecular weight of 471.00 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 25174305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).