N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide

C29H43ClN4O3 — CID 23388644

IUPACN-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide
SMILESCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2CN(C)CCN2C)CC1
InChIInChI=1S/C29H43ClN4O3/c1-21(35)29(23-7-5-4-6-8-23)13-15-34(16-14-29)28(37)25(19-22-9-11-24(30)12-10-22)31-27(36)26-20-32(2)17-18-33(26)3/h9-12,23,25-26H,4-8,13-20H2,1-3H3,(H,31,36)
InChIKeyGPMYFDXZLJZEPL-UHFFFAOYSA-N
MW531.14 g/mol
LogP3.39
Rot. Bonds7

About N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide

N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide (PubChem CID 23388644) has the molecular formula C29H43ClN4O3 and a molecular weight of 531.14 g/mol. Its IUPAC name is N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide
PubChem CID23388644
Molecular FormulaC29H43ClN4O3
Molecular Weight531.14 g/mol
Exact Mass530.30
IUPAC NameN-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide
SMILESCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2CN(C)CCN2C)CC1
InChIInChI=1S/C29H43ClN4O3/c1-21(35)29(23-7-5-4-6-8-23)13-15-34(16-14-29)28(37)25(19-22-9-11-24(30)12-10-22)31-27(36)26-20-32(2)17-18-33(26)3/h9-12,23,25-26H,4-8,13-20H2,1-3H3,(H,31,36)
InChIKeyGPMYFDXZLJZEPL-UHFFFAOYSA-N
XLogP3.39
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.14
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide
CID 10231671
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide
CID 59877461
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
ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate
CID 10186772
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
(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-[(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
(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
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(cyclopropylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59875602
N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58733027
ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate
CID 59914012

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide?
The IUPAC name of N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide (CID 23388644) is N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide.
What is the SMILES notation for N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide?
The canonical SMILES for N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide is CC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2CN(C)CCN2C)CC1.
What is the InChIKey of N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide?
The InChIKey is GPMYFDXZLJZEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN4O3/c1-21(35)29(23-7-5-4-6-8-23)13-15-34(16-14-29)28(37)25(19-22-9-11-24(30)12-10-22)31-27(36)26-20-32(2)17-18-33(26)3/h9-12,23,25-26H,4-8,13-20H2,1-3H3,(H,31,36).
What are the key properties of N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide?
N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide has a molecular weight of 531.14 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide is sourced from PubChem (CID 23388644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).