(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C25H25F9N6 — CID 11678681

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 11678681) has the molecular formula C25H25F9N6 and a molecular weight of 580.50 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

• Compound Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• PubChem CID: 11678681
• Molecular Formula: C25H25F9N6
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.20
• IUPAC Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• SMILES: CCN1CCC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C)c(C(F)(F)F)cc21
• InChI: InChI=1S/C25H25F9N6/c1-4-39-7-5-6-20(18-8-14(2)19(12-21(18)39)25(32,33)34)40(22-35-37-38(3)36-22)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h8-12,20H,4-7,13H2,1-3H3/t20-/m0/s1
• InChIKey: XJVKFWFJXZOJRC-FQEVSTJZSA-N
• XLogP: 6.94
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 11678681) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

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

The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is CCN1CCC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C)c(C(F)(F)F)cc21.

What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The InChIKey is XJVKFWFJXZOJRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25F9N6/c1-4-39-7-5-6-20(18-8-14(2)19(12-21(18)39)25(32,33)34)40(22-35-37-38(3)36-22)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h8-12,20H,4-7,13H2,1-3H3/t20-/m0/s1.

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

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 580.50 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 11678681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).