(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide

C31H46ClN5O3 — CID 10231671

IUPAC(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide
SMILESCN1CCNC[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(C(=O)NC2CCC2)(C2CCCCC2)CC1
InChIInChI=1S/C31H46ClN5O3/c1-36-19-16-33-21-27(36)28(38)35-26(20-22-10-12-24(32)13-11-22)29(39)37-17-14-31(15-18-37,23-6-3-2-4-7-23)30(40)34-25-8-5-9-25/h10-13,23,25-27,33H,2-9,14-21H2,1H3,(H,34,40)(H,35,38)/t26-,27+/m1/s1
InChIKeyJUFFUNBPSNCCEX-SXOMAYOGSA-N
MW572.19 g/mol
LogP3.13
Rot. Bonds8

About (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide

(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide (PubChem CID 10231671) has the molecular formula C31H46ClN5O3 and a molecular weight of 572.19 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide
PubChem CID10231671
Molecular FormulaC31H46ClN5O3
Molecular Weight572.19 g/mol
Exact Mass571.33
IUPAC Name(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide
SMILESCN1CCNC[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(C(=O)NC2CCC2)(C2CCCCC2)CC1
InChIInChI=1S/C31H46ClN5O3/c1-36-19-16-33-21-27(36)28(38)35-26(20-22-10-12-24(32)13-11-22)29(39)37-17-14-31(15-18-37,23-6-3-2-4-7-23)30(40)34-25-8-5-9-25/h10-13,23,25-27,33H,2-9,14-21H2,1H3,(H,34,40)(H,35,38)/t26-,27+/m1/s1
InChIKeyJUFFUNBPSNCCEX-SXOMAYOGSA-N
XLogP3.13
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.19
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide with MolForge

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Related Compounds

N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide
CID 23388644
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
(2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 10188169
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 22949144
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4,5-bis(ethenyl)-1,2,3,6-tetrahydropyridine-2-carboxamide;ethane
CID 142031635
N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-5-yl)acetyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
CID 22949107
N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide
CID 59877461
1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexyl-N-(2-methyl-1H-imidazol-5-yl)piperidine-4-carboxamide
CID 90957202
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
CID 90664642
N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride
CID 162330779
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
CID 10211053
N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 142031665

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide (CID 10231671) is (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide is CN1CCNC[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(C(=O)NC2CCC2)(C2CCCCC2)CC1.
What is the InChIKey of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide?
The InChIKey is JUFFUNBPSNCCEX-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H46ClN5O3/c1-36-19-16-33-21-27(36)28(38)35-26(20-22-10-12-24(32)13-11-22)29(39)37-17-14-31(15-18-37,23-6-3-2-4-7-23)30(40)34-25-8-5-9-25/h10-13,23,25-27,33H,2-9,14-21H2,1H3,(H,34,40)(H,35,38)/t26-,27+/m1/s1.
What are the key properties of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide?
(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide has a molecular weight of 572.19 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide is sourced from PubChem (CID 10231671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).