N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C29H35F6N7 — CID 123434600

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 123434600) has the molecular formula C29H35F6N7 and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• PubChem CID: 123434600
• Molecular Formula: C29H35F6N7
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.29
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• SMILES: Cc1cc(C)c2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCNCC1
• InChI: InChI=1S/C29H35F6N7/c1-18-11-19(2)26-24(12-18)25(5-4-10-41(26)16-20-6-8-36-9-7-20)42(27-37-39-40(3)38-27)17-21-13-22(28(30,31)32)15-23(14-21)29(33,34)35/h11-15,20,25,36H,4-10,16-17H2,1-3H3
• InChIKey: PVXCOFFKJHMVPH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 62.11 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	595.64
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 123434600) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc(C)c2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCNCC1.

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

The InChIKey is PVXCOFFKJHMVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6N7/c1-18-11-19(2)26-24(12-18)25(5-4-10-41(26)16-20-6-8-36-9-7-20)42(27-37-39-40(3)38-27)17-21-13-22(28(30,31)32)15-23(14-21)29(33,34)35/h11-15,20,25,36H,4-10,16-17H2,1-3H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 595.64 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 123434600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).