1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

C32H41Cl2N5O2 — CID 24740018

IUPAC1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2ccc(C#N)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H41Cl2N5O2/c1-36(2)31(41)32(39-16-5-4-6-17-39)14-19-38(20-15-32)18-13-27(26-11-12-28(33)29(34)21-26)23-37(3)30(40)25-9-7-24(22-35)8-10-25/h7-12,21,27H,4-6,13-20,23H2,1-3H3
InChIKeyMOIVBKGSTMFXOW-UHFFFAOYSA-N
MW598.62 g/mol
LogP5.52
Rot. Bonds9

About 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 24740018) has the molecular formula C32H41Cl2N5O2 and a molecular weight of 598.62 g/mol. Its IUPAC name is 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID24740018
Molecular FormulaC32H41Cl2N5O2
Molecular Weight598.62 g/mol
Exact Mass597.26
IUPAC Name1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2ccc(C#N)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H41Cl2N5O2/c1-36(2)31(41)32(39-16-5-4-6-17-39)14-19-38(20-15-32)18-13-27(26-11-12-28(33)29(34)21-26)23-37(3)30(40)25-9-7-24(22-35)8-10-25/h7-12,21,27H,4-6,13-20,23H2,1-3H3
InChIKeyMOIVBKGSTMFXOW-UHFFFAOYSA-N
XLogP5.52
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739862
1-[3-(3,4-dichlorophenyl)-4-[(4-hydroxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740016
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyridine-4-carboxamide
CID 24738557
1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 122450291
1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 90919992
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
1-[3-(3,4-dichlorophenyl)-4-[(3-methoxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739700
1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738390
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide
CID 24738393
1-[3-(3,4-dichlorophenyl)-4-[methyl-(4-oxochromene-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738715
N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide
CID 154213413
1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24737772

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (CID 24740018) is 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is CN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2ccc(C#N)cc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is MOIVBKGSTMFXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Cl2N5O2/c1-36(2)31(41)32(39-16-5-4-6-17-39)14-19-38(20-15-32)18-13-27(26-11-12-28(33)29(34)21-26)23-37(3)30(40)25-9-7-24(22-35)8-10-25/h7-12,21,27H,4-6,13-20,23H2,1-3H3.
What are the key properties of 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 598.62 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 24740018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).