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

C31H29FN4O3 — CID 56653411

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1
InChIInChI=1S/C31H29FN4O3/c1-39-28-13-6-24(7-14-28)23-4-11-27(12-5-23)34-30(37)29-15-8-25(20-33-29)31(38)36-18-16-35(17-19-36)21-22-2-9-26(32)10-3-22/h2-15,20H,16-19,21H2,1H3,(H,34,37)
InChIKeyDVMILXSBZSNOPF-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.11
Rot. Bonds7

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

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide (PubChem CID 56653411) 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-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide
PubChem CID56653411
Molecular FormulaC31H29FN4O3
Molecular Weight524.60 g/mol
Exact Mass524.22
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1
InChIInChI=1S/C31H29FN4O3/c1-39-28-13-6-24(7-14-28)23-4-11-27(12-5-23)34-30(37)29-15-8-25(20-33-29)31(38)36-18-16-35(17-19-36)21-22-2-9-26(32)10-3-22/h2-15,20H,16-19,21H2,1H3,(H,34,37)
InChIKeyDVMILXSBZSNOPF-UHFFFAOYSA-N
XLogP5.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.11
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-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide (CID 56653411) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide is COc1ccc(-c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide?
The InChIKey is DVMILXSBZSNOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-39-28-13-6-24(7-14-28)23-4-11-27(12-5-23)34-30(37)29-15-8-25(20-33-29)31(38)36-18-16-35(17-19-36)21-22-2-9-26(32)10-3-22/h2-15,20H,16-19,21H2,1H3,(H,34,37).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 5.11, 7 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-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56653411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).