(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C28H32F6N6 — CID 59432402

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 59432402) has the molecular formula C28H32F6N6 and a molecular weight of 566.59 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

• Compound Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• PubChem CID: 59432402
• Molecular Formula: C28H32F6N6
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.26
• IUPAC Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• SMILES: Cc1cc2c(c(C)c1C)N(CC1CC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C28H32F6N6/c1-16-10-23-24(6-5-9-39(14-19-7-8-19)25(23)18(3)17(16)2)40(26-35-37-38(4)36-26)15-20-11-21(27(29,30)31)13-22(12-20)28(32,33)34/h10-13,19,24H,5-9,14-15H2,1-4H3/t24-/m0/s1
• InChIKey: WQWFBZYTCYWULC-DEOSSOPVSA-N
• XLogP: 6.93
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	6.93
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-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 59432402) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc2c(c(C)c1C)N(CC1CC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The InChIKey is WQWFBZYTCYWULC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32F6N6/c1-16-10-23-24(6-5-9-39(14-19-7-8-19)25(23)18(3)17(16)2)40(26-35-37-38(4)36-26)15-20-11-21(27(29,30)31)13-22(12-20)28(32,33)34/h10-13,19,24H,5-9,14-15H2,1-4H3/t24-/m0/s1.

What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 566.59 g/mol, XLogP of 6.93, 6 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-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 59432402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).