2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide

C25H25Cl2N3O — CID 23108518

IUPAC2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1ccc(C2CCN(Cc3ccc(Cl)cc3)CC2)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O/c26-23-7-3-19(4-8-23)17-30-13-10-21(11-14-30)20-5-1-18(2-6-20)16-29-25(31)22-9-12-28-24(27)15-22/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,29,31)
InChIKeyPSSILCWLUINHHP-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.70
Rot. Bonds6

About 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide

2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 23108518) has the molecular formula C25H25Cl2N3O and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide
PubChem CID23108518
Molecular FormulaC25H25Cl2N3O
Molecular Weight454.40 g/mol
Exact Mass453.14
IUPAC Name2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1ccc(C2CCN(Cc3ccc(Cl)cc3)CC2)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O/c26-23-7-3-19(4-8-23)17-30-13-10-21(11-14-30)20-5-1-18(2-6-20)16-29-25(31)22-9-12-28-24(27)15-22/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,29,31)
InChIKeyPSSILCWLUINHHP-UHFFFAOYSA-N
XLogP5.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide
CID 60602338
2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide
CID 35616071
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
N-[(4-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168916
2-N-benzyl-4-N-[(4-chlorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085399
4-chloro-N-[[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]phenyl]methyl]benzamide
CID 23108731
N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridine-4-carboxamide
CID 51239202
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]furan-3-carboxamide
CID 39997651
2-(4-chlorophenyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 57181978
N-(4-chloro-2-pyridinyl)-4-[1-(2-hydroxyethyl)piperidin-4-yl]benzamide
CID 118901256
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide (CID 23108518) is 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1ccc(C2CCN(Cc3ccc(Cl)cc3)CC2)cc1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is PSSILCWLUINHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O/c26-23-7-3-19(4-8-23)17-30-13-10-21(11-14-30)20-5-1-18(2-6-20)16-29-25(31)22-9-12-28-24(27)15-22/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,29,31).
What are the key properties of 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide?
2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 454.40 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 23108518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).