tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

C28H30F6N6O2 — CID 87393682

About tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (PubChem CID 87393682) has the molecular formula C28H30F6N6O2 and a molecular weight of 596.58 g/mol. Its IUPAC name is tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
• PubChem CID: 87393682
• Molecular Formula: C28H30F6N6O2
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.23
• IUPAC Name: tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2cc3c(cc21)CCC3
• InChI: InChI=1S/C28H30F6N6O2/c1-26(2,3)42-25(41)39-9-5-8-22(21-12-17-6-4-7-18(17)13-23(21)39)40(24-35-37-38-36-24)15-16-10-19(27(29,30)31)14-20(11-16)28(32,33)34/h10-14,22H,4-9,15H2,1-3H3,(H,35,36,37,38)
• InChIKey: VHHGFFRQUPACMU-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The IUPAC name of tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (CID 87393682) is tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2cc3c(cc21)CCC3.

What is the InChIKey of tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The InChIKey is VHHGFFRQUPACMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N6O2/c1-26(2,3)42-25(41)39-9-5-8-22(21-12-17-6-4-7-18(17)13-23(21)39)40(24-35-37-38-36-24)15-16-10-19(27(29,30)31)14-20(11-16)28(32,33)34/h10-14,22H,4-9,15H2,1-3H3,(H,35,36,37,38).

What are the key properties of tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate has a molecular weight of 596.58 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is sourced from PubChem (CID 87393682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).