5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide

C30H27FN4O3 — CID 56652716

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H27FN4O3/c31-24-12-9-22(10-13-24)21-34-15-17-35(18-16-34)30(37)23-11-14-28(32-20-23)29(36)33-25-5-4-8-27(19-25)38-26-6-2-1-3-7-26/h1-14,19-20H,15-18,21H2,(H,33,36)
InChIKeyCQQMMXMEYNOOTM-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.22
Rot. Bonds7

About 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide (PubChem CID 56652716) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide
PubChem CID56652716
Molecular FormulaC30H27FN4O3
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H27FN4O3/c31-24-12-9-22(10-13-24)21-34-15-17-35(18-16-34)30(37)23-11-14-28(32-20-23)29(36)33-25-5-4-8-27(19-25)38-26-6-2-1-3-7-26/h1-14,19-20H,15-18,21H2,(H,33,36)
InChIKeyCQQMMXMEYNOOTM-UHFFFAOYSA-N
XLogP5.22
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.22
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-(3-phenoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide (CID 56652716) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide is O=C(Nc1cccc(Oc2ccccc2)c1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide?
The InChIKey is CQQMMXMEYNOOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3/c31-24-12-9-22(10-13-24)21-34-15-17-35(18-16-34)30(37)23-11-14-28(32-20-23)29(36)33-25-5-4-8-27(19-25)38-26-6-2-1-3-7-26/h1-14,19-20H,15-18,21H2,(H,33,36).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(3-phenoxyphenyl)pyridine-2-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 5.22, 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-(3-phenoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 56652716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).