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

C31H26F4N4O2 — CID 56653048

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C31H26F4N4O2/c32-26-10-1-21(2-11-26)20-38-15-17-39(18-16-38)30(41)24-7-14-28(36-19-24)29(40)37-27-12-5-23(6-13-27)22-3-8-25(9-4-22)31(33,34)35/h1-14,19H,15-18,20H2,(H,37,40)
InChIKeyRBSXAXHVCUKMIZ-UHFFFAOYSA-N
MW562.57 g/mol
LogP6.12
Rot. Bonds6

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

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide (PubChem CID 56653048) has the molecular formula C31H26F4N4O2 and a molecular weight of 562.57 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide
PubChem CID56653048
Molecular FormulaC31H26F4N4O2
Molecular Weight562.57 g/mol
Exact Mass562.20
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C31H26F4N4O2/c32-26-10-1-21(2-11-26)20-38-15-17-39(18-16-38)30(41)24-7-14-28(36-19-24)29(40)37-27-12-5-23(6-13-27)22-3-8-25(9-4-22)31(33,34)35/h1-14,19H,15-18,20H2,(H,37,40)
InChIKeyRBSXAXHVCUKMIZ-UHFFFAOYSA-N
XLogP6.12
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide (CID 56653048) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide is O=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide?
The InChIKey is RBSXAXHVCUKMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N4O2/c32-26-10-1-21(2-11-26)20-38-15-17-39(18-16-38)30(41)24-7-14-28(36-19-24)29(40)37-27-12-5-23(6-13-27)22-3-8-25(9-4-22)31(33,34)35/h1-14,19H,15-18,20H2,(H,37,40).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56653048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).