N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C26H35Cl2N5O — CID 45484671

IUPACN-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C26H35Cl2N5O/c1-2-3-10-29-26(34)21-17-24(28)25(30-18-21)33-15-13-32(14-16-33)23-8-11-31(12-9-23)19-20-4-6-22(27)7-5-20/h4-7,17-18,23H,2-3,8-16,19H2,1H3,(H,29,34)
InChIKeyUMFHHXDLQZXPTI-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.70
Rot. Bonds8

About N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 45484671) has the molecular formula C26H35Cl2N5O and a molecular weight of 504.51 g/mol. Its IUPAC name is N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID45484671
Molecular FormulaC26H35Cl2N5O
Molecular Weight504.51 g/mol
Exact Mass503.22
IUPAC NameN-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C26H35Cl2N5O/c1-2-3-10-29-26(34)21-17-24(28)25(30-18-21)33-15-13-32(14-16-33)23-8-11-31(12-9-23)19-20-4-6-22(27)7-5-20/h4-7,17-18,23H,2-3,8-16,19H2,1H3,(H,29,34)
InChIKeyUMFHHXDLQZXPTI-UHFFFAOYSA-N
XLogP4.70
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 45484671) is N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is CCCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1.
What is the InChIKey of N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is UMFHHXDLQZXPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N5O/c1-2-3-10-29-26(34)21-17-24(28)25(30-18-21)33-15-13-32(14-16-33)23-8-11-31(12-9-23)19-20-4-6-22(27)7-5-20/h4-7,17-18,23H,2-3,8-16,19H2,1H3,(H,29,34).
What are the key properties of N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 45484671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).