N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide

C26H23ClF3N3O2 — CID 19608001

About N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide

N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 19608001) has the molecular formula C26H23ClF3N3O2 and a molecular weight of 501.94 g/mol. Its IUPAC name is N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 19608001
• Molecular Formula: C26H23ClF3N3O2
• Molecular Weight: 501.94 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide
• SMILES: CNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2Cl)c2ccccc21
• InChI: InChI=1S/C26H23ClF3N3O2/c1-31-22-10-6-14-33(23-11-5-3-8-19(22)23)25(35)18-13-12-16(15-21(18)27)32-24(34)17-7-2-4-9-20(17)26(28,29)30/h2-5,7-9,11-13,15,22,31H,6,10,14H2,1H3,(H,32,34)
• InChIKey: KXQSGJVWHFOFRX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.94
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide (CID 19608001) is N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide is CNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2Cl)c2ccccc21.

What is the InChIKey of N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide?

The InChIKey is KXQSGJVWHFOFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O2/c1-31-22-10-6-14-33(23-11-5-3-8-19(22)23)25(35)18-13-12-16(15-21(18)27)32-24(34)17-7-2-4-9-20(17)26(28,29)30/h2-5,7-9,11-13,15,22,31H,6,10,14H2,1H3,(H,32,34).

What are the key properties of N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide?

N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 501.94 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 19608001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).