N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

C29H38Cl2N4O4S — CID 11570778

IUPACN-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3cccc(C(N)=O)c3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl2N4O4S/c1-40(38,39)34-16-10-23(11-17-34)29(37)35(25-6-7-26(30)27(31)20-25)13-3-12-33-14-8-21(9-15-33)18-22-4-2-5-24(19-22)28(32)36/h2,4-7,19-21,23H,3,8-18H2,1H3,(H2,32,36)
InChIKeyACMGXLBBZHJYMG-UHFFFAOYSA-N
MW609.62 g/mol
LogP4.44
Rot. Bonds10

About N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 11570778) has the molecular formula C29H38Cl2N4O4S and a molecular weight of 609.62 g/mol. Its IUPAC name is N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID11570778
Molecular FormulaC29H38Cl2N4O4S
Molecular Weight609.62 g/mol
Exact Mass608.20
IUPAC NameN-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3cccc(C(N)=O)c3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl2N4O4S/c1-40(38,39)34-16-10-23(11-17-34)29(37)35(25-6-7-26(30)27(31)20-25)13-3-12-33-14-8-21(9-15-33)18-22-4-2-5-24(19-22)28(32)36/h2,4-7,19-21,23H,3,8-18H2,1H3,(H2,32,36)
InChIKeyACMGXLBBZHJYMG-UHFFFAOYSA-N
XLogP4.44
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tak-220
CID 5275766
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 3013689
N-[3-[4-[(4-cyanophenyl)methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 5275759
methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]-4-piperidyl]methyl]benzoate
CID 5275760
4-({1-[3-((3,4-Dichlorophenyl){[1-(methylsulfonyl)piperidin-4-yl]carbonyl}amino)propyl]piperidin-4-yl}methyl)benzoic acid
CID 5275761
N-{3-[4-(4-carbamoylbenzyl)piperidin-1-yl]propyl}-N-(3,4-dichlorophenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5275762
N-(3,4-dichlorophenyl)-N-(3-{4-[4-(methylcarbamoyl)benzyl]-piperidin-1-yl}propyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5275763
4-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-N-[3-[4-[[4-[(dimethylamino)carbonyl]phenyl]methyl]-1-piperidinyl]propyl]-1-(methylsulfonyl)-
CID 5275764
1-acetyl-N-{3-[4-(4-carbamoylbenzyl)piperidin-1-yl]propyl}-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 5275765
N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 11527582
4-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]-1-piperidinyl]propyl]-1-(methylsulfonyl)-
CID 11578088
N-[3-[4-[(2-carbamoylphenyl)methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 11692945

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 11570778) is N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3cccc(C(N)=O)c3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ACMGXLBBZHJYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O4S/c1-40(38,39)34-16-10-23(11-17-34)29(37)35(25-6-7-26(30)27(31)20-25)13-3-12-33-14-8-21(9-15-33)18-22-4-2-5-24(19-22)28(32)36/h2,4-7,19-21,23H,3,8-18H2,1H3,(H2,32,36).
What are the key properties of N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 609.62 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11570778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).