N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C26H25F3N6O2 — CID 25172051

About N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 25172051) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
• PubChem CID: 25172051
• Molecular Formula: C26H25F3N6O2
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
• SMILES: COCCN(C)c1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cccnc4)nn3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C26H25F3N6O2/c1-17-6-7-18(13-24(17)35-16-22(32-33-35)19-5-4-10-30-15-19)25(36)31-20-8-9-23(34(2)11-12-37-3)21(14-20)26(27,28)29/h4-10,13-16H,11-12H2,1-3H3,(H,31,36)
• InChIKey: FOVUTFVHYVCYJK-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The IUPAC name of N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 25172051) is N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

What is the SMILES notation for N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The canonical SMILES for N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COCCN(C)c1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cccnc4)nn3)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The InChIKey is FOVUTFVHYVCYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-17-6-7-18(13-24(17)35-16-22(32-33-35)19-5-4-10-30-15-19)25(36)31-20-8-9-23(34(2)11-12-37-3)21(14-20)26(27,28)29/h4-10,13-16H,11-12H2,1-3H3,(H,31,36).

What are the key properties of N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 510.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 25172051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).