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

C26H27F9N6 — CID 59432375

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

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 59432375) has the molecular formula C26H27F9N6 and a molecular weight of 594.53 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

• Compound Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• PubChem CID: 59432375
• Molecular Formula: C26H27F9N6
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.22
• IUPAC Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• SMILES: Cc1cc2c(cc1C(F)(F)F)N(C(C)C)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C26H27F9N6/c1-14(2)40-7-5-6-21(19-8-15(3)20(12-22(19)40)26(33,34)35)41(23-36-38-39(4)37-23)13-16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h8-12,14,21H,5-7,13H2,1-4H3/t21-/m0/s1
• InChIKey: HKJRTRZAYVRAQJ-NRFANRHFSA-N
• XLogP: 7.33
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	7.33
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]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 59432375) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-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]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc2c(cc1C(F)(F)F)N(C(C)C)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]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The InChIKey is HKJRTRZAYVRAQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27F9N6/c1-14(2)40-7-5-6-21(19-8-15(3)20(12-22(19)40)26(33,34)35)41(23-36-38-39(4)37-23)13-16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h8-12,14,21H,5-7,13H2,1-4H3/t21-/m0/s1.

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

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 594.53 g/mol, XLogP of 7.33, 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]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 59432375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).