1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea

C27H34ClN3O3 — CID 25176235

IUPAC1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea
SMILESCC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C27H34ClN3O3/c1-26(2)18-31(17-16-27(26,34)19-12-14-20(28)15-13-19)24(32)22-10-6-7-11-23(22)30-25(33)29-21-8-4-3-5-9-21/h3-5,8-9,12-15,22-23,34H,6-7,10-11,16-18H2,1-2H3,(H2,29,30,33)/t22-,23+,27-/m0/s1
InChIKeyOKNBWALBPLJXKU-OBTVHEKISA-N
MW484.04 g/mol
LogP5.17
Rot. Bonds4

About 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea

1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea (PubChem CID 25176235) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea
PubChem CID25176235
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea
SMILESCC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C27H34ClN3O3/c1-26(2)18-31(17-16-27(26,34)19-12-14-20(28)15-13-19)24(32)22-10-6-7-11-23(22)30-25(33)29-21-8-4-3-5-9-21/h3-5,8-9,12-15,22-23,34H,6-7,10-11,16-18H2,1-2H3,(H2,29,30,33)/t22-,23+,27-/m0/s1
InChIKeyOKNBWALBPLJXKU-OBTVHEKISA-N
XLogP5.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-{4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-butyl}-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 11813233
3-[2-(carbamoylamino)phenyl]-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57889023
1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 57889047
1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
CID 25141109
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-(4-trifluoromethyl-phenyl)-urea
CID 10985078
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-phenyl-urea
CID 11060814
8-[(1R,2R)-2-(4-chlorophenyl)-2-hydroxycyclohexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 44406497
(R)-N-(3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(methylamino)acetamide
CID 44562286
(R)-N-(3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(dimethylamino)acetamide
CID 44562287
(S)-2-amino-N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)propanamide
CID 44562288
(R)-2-amino-N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)propanamide
CID 44562289
(R)-2-amino-N-(3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-methylpropanamide
CID 44562324

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea (CID 25176235) is 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea is CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea?
The InChIKey is OKNBWALBPLJXKU-OBTVHEKISA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-26(2)18-31(17-16-27(26,34)19-12-14-20(28)15-13-19)24(32)22-10-6-7-11-23(22)30-25(33)29-21-8-4-3-5-9-21/h3-5,8-9,12-15,22-23,34H,6-7,10-11,16-18H2,1-2H3,(H2,29,30,33)/t22-,23+,27-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea?
1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea has a molecular weight of 484.04 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-phenylurea is sourced from PubChem (CID 25176235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).