tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate

C35H42F9N7O2 — CID 87466719

About tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate

tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 87466719) has the molecular formula C35H42F9N7O2 and a molecular weight of 763.75 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 87466719
• Molecular Formula: C35H42F9N7O2
• Molecular Weight: 763.75 g/mol
• Exact Mass: 763.33
• IUPAC Name: tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate
• SMILES: Cc1cc2c(c(C)c1C(F)(F)F)N(CC1(C(=O)OC(C)(C)C)CCNCC1)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C35H42F9N7O2/c1-20-14-25-26(51(30-46-48-49(6)47-30)18-22-15-23(33(36,37)38)17-24(16-22)34(39,40)41)8-7-13-50(28(25)21(2)27(20)35(42,43)44)19-32(9-11-45-12-10-32)29(52)53-31(3,4)5/h14-17,26,45H,7-13,18-19H2,1-6H3
• InChIKey: FZZBGIXQJJUXSI-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.75
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate (CID 87466719) is tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate is Cc1cc2c(c(C)c1C(F)(F)F)N(CC1(C(=O)OC(C)(C)C)CCNCC1)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate?

The InChIKey is FZZBGIXQJJUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F9N7O2/c1-20-14-25-26(51(30-46-48-49(6)47-30)18-22-15-23(33(36,37)38)17-24(16-22)34(39,40)41)8-7-13-50(28(25)21(2)27(20)35(42,43)44)19-32(9-11-45-12-10-32)29(52)53-31(3,4)5/h14-17,26,45H,7-13,18-19H2,1-6H3.

What are the key properties of tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate?

tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 763.75 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 87466719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).