2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid

C25H23F9N6O2 — CID 73061579

About 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid (PubChem CID 73061579) has the molecular formula C25H23F9N6O2 and a molecular weight of 610.48 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid
• PubChem CID: 73061579
• Molecular Formula: C25H23F9N6O2
• Molecular Weight: 610.48 g/mol
• Exact Mass: 610.17
• IUPAC Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid
• SMILES: Cc1cc2c(cc1C(F)(F)F)N(CC(=O)O)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C25H23F9N6O2/c1-13-6-17-19(4-3-5-39(12-21(41)42)20(17)10-18(13)25(32,33)34)40(22-35-37-38(2)36-22)11-14-7-15(23(26,27)28)9-16(8-14)24(29,30)31/h6-10,19H,3-5,11-12H2,1-2H3,(H,41,42)
• InChIKey: OJHQTXXFFZAHEI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.48
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid?

The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid (CID 73061579) is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid?

The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid is Cc1cc2c(cc1C(F)(F)F)N(CC(=O)O)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid?

The InChIKey is OJHQTXXFFZAHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F9N6O2/c1-13-6-17-19(4-3-5-39(12-21(41)42)20(17)10-18(13)25(32,33)34)40(22-35-37-38(2)36-22)11-14-7-15(23(26,27)28)9-16(8-14)24(29,30)31/h6-10,19H,3-5,11-12H2,1-2H3,(H,41,42).

What are the key properties of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid?

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid has a molecular weight of 610.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 73061579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).