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

C30H40Cl2N4O4S — CID 5275763

IUPACN-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C30H40Cl2N4O4S/c1-33-29(37)24-6-4-22(5-7-24)20-23-10-16-34(17-11-23)14-3-15-36(26-8-9-27(31)28(32)21-26)30(38)25-12-18-35(19-13-25)41(2,39)40/h4-9,21,23,25H,3,10-20H2,1-2H3,(H,33,37)
InChIKeyXJNUCGHRHZAATE-UHFFFAOYSA-N
MW623.65 g/mol
LogP4.70
Rot. Bonds10

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

N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 5275763) has the molecular formula C30H40Cl2N4O4S and a molecular weight of 623.65 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID5275763
Molecular FormulaC30H40Cl2N4O4S
Molecular Weight623.65 g/mol
Exact Mass622.21
IUPAC NameN-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C30H40Cl2N4O4S/c1-33-29(37)24-6-4-22(5-7-24)20-23-10-16-34(17-11-23)14-3-15-36(26-8-9-27(31)28(32)21-26)30(38)25-12-18-35(19-13-25)41(2,39)40/h4-9,21,23,25H,3,10-20H2,1-2H3,(H,33,37)
InChIKeyXJNUCGHRHZAATE-UHFFFAOYSA-N
XLogP4.70
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.65
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 5275763) is N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is XJNUCGHRHZAATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N4O4S/c1-33-29(37)24-6-4-22(5-7-24)20-23-10-16-34(17-11-23)14-3-15-36(26-8-9-27(31)28(32)21-26)30(38)25-12-18-35(19-13-25)41(2,39)40/h4-9,21,23,25H,3,10-20H2,1-2H3,(H,33,37).
What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 623.65 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5275763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).