N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide

C32H32F3N5O3 — CID 158679706

About N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide

N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide (PubChem CID 158679706) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 158679706
• Molecular Formula: C32H32F3N5O3
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
• SMILES: CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H32F3N5O3/c1-3-39-8-10-40(11-9-39)19-24-7-5-22(12-28(24)32(33,34)35)13-30(41)23-6-4-21(2)29(15-23)38-31(42)26-14-25(16-36-17-26)27-18-37-43-20-27/h4-7,12,14-18,20H,3,8-11,13,19H2,1-2H3,(H,38,42)
• InChIKey: UJBNGDDEWYTJPY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide (CID 158679706) is N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?

The InChIKey is UJBNGDDEWYTJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-3-39-8-10-40(11-9-39)19-24-7-5-22(12-28(24)32(33,34)35)13-30(41)23-6-4-21(2)29(15-23)38-31(42)26-14-25(16-36-17-26)27-18-37-43-20-27/h4-7,12,14-18,20H,3,8-11,13,19H2,1-2H3,(H,38,42).

What are the key properties of N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?

N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 158679706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).