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

C29H36Cl2N4O3S — CID 5275759

IUPACN-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H36Cl2N4O3S/c1-39(37,38)34-17-11-25(12-18-34)29(36)35(26-7-8-27(30)28(31)20-26)14-2-13-33-15-9-23(10-16-33)19-22-3-5-24(21-32)6-4-22/h3-8,20,23,25H,2,9-19H2,1H3
InChIKeyJNOUIWYPSXNYSU-UHFFFAOYSA-N
MW591.61 g/mol
LogP5.21
Rot. Bonds9

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

N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 5275759) has the molecular formula C29H36Cl2N4O3S and a molecular weight of 591.61 g/mol. Its IUPAC name is N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID5275759
Molecular FormulaC29H36Cl2N4O3S
Molecular Weight591.61 g/mol
Exact Mass590.19
IUPAC NameN-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H36Cl2N4O3S/c1-39(37,38)34-17-11-25(12-18-34)29(36)35(26-7-8-27(30)28(31)20-26)14-2-13-33-15-9-23(10-16-33)19-22-3-5-24(21-32)6-4-22/h3-8,20,23,25H,2,9-19H2,1H3
InChIKeyJNOUIWYPSXNYSU-UHFFFAOYSA-N
XLogP5.21
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 5275759) is N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is JNOUIWYPSXNYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N4O3S/c1-39(37,38)34-17-11-25(12-18-34)29(36)35(26-7-8-27(30)28(31)20-26)14-2-13-33-15-9-23(10-16-33)19-22-3-5-24(21-32)6-4-22/h3-8,20,23,25H,2,9-19H2,1H3.
What are the key properties of N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 591.61 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5275759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).