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

C26H40ClN3O4 — CID 25141109

IUPAC1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O
InChIInChI=1S/C26H40ClN3O4/c1-17(25(4,5)33)28-23(32)29-21-9-7-6-8-20(21)22(31)30-15-14-26(34,24(2,3)16-30)18-10-12-19(27)13-11-18/h10-13,17,20-21,33-34H,6-9,14-16H2,1-5H3,(H2,28,29,32)/t17-,20-,21+,26-/m0/s1
InChIKeyVCMFGPLAKZYOMF-SDIFJKIHSA-N
MW494.08 g/mol
LogP3.80
Rot. Bonds5

About 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

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 (PubChem CID 25141109) has the molecular formula C26H40ClN3O4 and a molecular weight of 494.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
PubChem CID25141109
Molecular FormulaC26H40ClN3O4
Molecular Weight494.08 g/mol
Exact Mass493.27
IUPAC Name1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O
InChIInChI=1S/C26H40ClN3O4/c1-17(25(4,5)33)28-23(32)29-21-9-7-6-8-20(21)22(31)30-15-14-26(34,24(2,3)16-30)18-10-12-19(27)13-11-18/h10-13,17,20-21,33-34H,6-9,14-16H2,1-5H3,(H2,28,29,32)/t17-,20-,21+,26-/m0/s1
InChIKeyVCMFGPLAKZYOMF-SDIFJKIHSA-N
XLogP3.80
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.08
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

Bms-817399
CID 44537841
N-{(2r)-1-[(4s)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3-Methyl-1-Oxobutan-2-Yl}-2-Cyclopropylacetamide
CID 57889327
N-{(2r)-1-[(4s)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3-Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide
CID 57889181
1-benzyl-3-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57888993
N-((R)-1-((S)-4-(4-Chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl)cyclopentanecarboxamide
CID 57889423
(R)-3-((S)-4-butyramido-1-(3-chlorophenyl)-1-hydroxybutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide
CID 46225072
(R)-3-((S)-1-(3-chlorophenyl)-1-hydroxy-4-propionamidobutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide
CID 46225073
1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(1S,3R)-3-hydroxycyclopentyl]urea
CID 57888785
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 57888834
1-[(2S)-butan-2-yl]-3-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57888907
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclobutanecarboxamide
CID 57889071
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 57889077

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-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O.
What is the InChIKey of 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?
The InChIKey is VCMFGPLAKZYOMF-SDIFJKIHSA-N. The full InChI is InChI=1S/C26H40ClN3O4/c1-17(25(4,5)33)28-23(32)29-21-9-7-6-8-20(21)22(31)30-15-14-26(34,24(2,3)16-30)18-10-12-19(27)13-11-18/h10-13,17,20-21,33-34H,6-9,14-16H2,1-5H3,(H2,28,29,32)/t17-,20-,21+,26-/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-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea?
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 has a molecular weight of 494.08 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 4 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-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 25141109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).