(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide

C27H33Cl2N3O2 — CID 10744036

IUPAC(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H33Cl2N3O2/c1-32-18-15-24(21-8-12-23(29)13-9-21)25(19-32)27(34)31-17-4-2-3-16-30-26(33)14-7-20-5-10-22(28)11-6-20/h5-14,24-25H,2-4,15-19H2,1H3,(H,30,33)(H,31,34)/b14-7+/t24-,25+/m1/s1
InChIKeyVEWSJWHSMIMAHF-HKGQOMTBSA-N
MW502.49 g/mol
LogP5.14
Rot. Bonds10

About (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide

(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide (PubChem CID 10744036) has the molecular formula C27H33Cl2N3O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide
PubChem CID10744036
Molecular FormulaC27H33Cl2N3O2
Molecular Weight502.49 g/mol
Exact Mass501.19
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H33Cl2N3O2/c1-32-18-15-24(21-8-12-23(29)13-9-21)25(19-32)27(34)31-17-4-2-3-16-30-26(33)14-7-20-5-10-22(28)11-6-20/h5-14,24-25H,2-4,15-19H2,1H3,(H,30,33)(H,31,34)/b14-7+/t24-,25+/m1/s1
InChIKeyVEWSJWHSMIMAHF-HKGQOMTBSA-N
XLogP5.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-chlorobenzamide hydrochloride
CID 14783875
(3S,4R)-4-(4-chlorophenyl)-N-[[4-[[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
CID 44325328
N-((1S)-3-(4-(2-(4-chlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590633
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282
1-[4-[(4-Chlorobenzoyl)amino]butanoyl]piperidine-3-carboxamide
CID 16323002
N,N-Diethyl-4-(4-chlorophenyl-piperidin-4-ylidene-methyl)-benzamide
CID 10714960
N-[4-[4-(2-Acetylamino-ethyl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 22405753
(R)-N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)benzamide
CID 24758044
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758171
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758294
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 24758295
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide (CID 10744036) is (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)/C=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is VEWSJWHSMIMAHF-HKGQOMTBSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2/c1-32-18-15-24(21-8-12-23(29)13-9-21)25(19-32)27(34)31-17-4-2-3-16-30-26(33)14-7-20-5-10-22(28)11-6-20/h5-14,24-25H,2-4,15-19H2,1H3,(H,30,33)(H,31,34)/b14-7+/t24-,25+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide?
(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 10744036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).