(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C29H46ClN3O2 — CID 67190797

IUPAC(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H](C(O)(CCCC2CC2)c2cccc(Cl)c2)C1
InChIInChI=1S/C29H46ClN3O2/c1-31-20-27(18-23-8-3-2-4-9-23)32-28(34)33-17-7-12-25(21-33)29(35,16-6-10-22-14-15-22)24-11-5-13-26(30)19-24/h5,11,13,19,22-23,25,27,31,35H,2-4,6-10,12,14-18,20-21H2,1H3,(H,32,34)/t25-,27+,29?/m1/s1
InChIKeyXZDDISLCRKSENF-KRYHRGCLSA-N
MW504.16 g/mol
LogP6.09
Rot. Bonds11

About (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67190797) has the molecular formula C29H46ClN3O2 and a molecular weight of 504.16 g/mol. Its IUPAC name is (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID67190797
Molecular FormulaC29H46ClN3O2
Molecular Weight504.16 g/mol
Exact Mass503.33
IUPAC Name(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H](C(O)(CCCC2CC2)c2cccc(Cl)c2)C1
InChIInChI=1S/C29H46ClN3O2/c1-31-20-27(18-23-8-3-2-4-9-23)32-28(34)33-17-7-12-25(21-33)29(35,16-6-10-22-14-15-22)24-11-5-13-26(30)19-24/h5,11,13,19,22-23,25,27,31,35H,2-4,6-10,12,14-18,20-21H2,1H3,(H,32,34)/t25-,27+,29?/m1/s1
InChIKeyXZDDISLCRKSENF-KRYHRGCLSA-N
XLogP6.09
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.16
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191579
3-[5-amino-1-(3-chlorophenyl)-1-hydroxy-5-oxopentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68714483
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 70327806
3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192954
methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 46225011
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 87303795
(3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
CID 58246760
3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191243
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189993
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 11584044
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide
CID 11555687
(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide
CID 68708164

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67190797) is (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H](C(O)(CCCC2CC2)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is XZDDISLCRKSENF-KRYHRGCLSA-N. The full InChI is InChI=1S/C29H46ClN3O2/c1-31-20-27(18-23-8-3-2-4-9-23)32-28(34)33-17-7-12-25(21-33)29(35,16-6-10-22-14-15-22)24-11-5-13-26(30)19-24/h5,11,13,19,22-23,25,27,31,35H,2-4,6-10,12,14-18,20-21H2,1H3,(H,32,34)/t25-,27+,29?/m1/s1.
What are the key properties of (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 504.16 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67190797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).