5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide

C31H29FN4O3 — CID 56653409

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C31H29FN4O3/c32-26-9-6-23(7-10-26)21-35-16-18-36(19-17-35)31(38)25-8-15-29(33-20-25)30(37)34-27-11-13-28(14-12-27)39-22-24-4-2-1-3-5-24/h1-15,20H,16-19,21-22H2,(H,34,37)
InChIKeyIKKVPXFGSRKNJV-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.01
Rot. Bonds8

About 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide (PubChem CID 56653409) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide
PubChem CID56653409
Molecular FormulaC31H29FN4O3
Molecular Weight524.60 g/mol
Exact Mass524.22
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C31H29FN4O3/c32-26-9-6-23(7-10-26)21-35-16-18-36(19-17-35)31(38)25-8-15-29(33-20-25)30(37)34-27-11-13-28(14-12-27)39-22-24-4-2-1-3-5-24/h1-15,20H,16-19,21-22H2,(H,34,37)
InChIKeyIKKVPXFGSRKNJV-UHFFFAOYSA-N
XLogP5.01
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide (CID 56653409) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide?
The InChIKey is IKKVPXFGSRKNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c32-26-9-6-23(7-10-26)21-35-16-18-36(19-17-35)31(38)25-8-15-29(33-20-25)30(37)34-27-11-13-28(14-12-27)39-22-24-4-2-1-3-5-24/h1-15,20H,16-19,21-22H2,(H,34,37).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylmethoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 56653409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).