propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C26H25F9N2O4 — CID 11376878

About propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 11376878) has the molecular formula C26H25F9N2O4 and a molecular weight of 600.48 g/mol. Its IUPAC name is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• PubChem CID: 11376878
• Molecular Formula: C26H25F9N2O4
• Molecular Weight: 600.48 g/mol
• Exact Mass: 600.17
• IUPAC Name: propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C26H25F9N2O4/c1-14(2)41-23(39)36-8-4-5-20(19-12-16(24(27,28)29)6-7-21(19)36)37(22(38)40-3)13-15-9-17(25(30,31)32)11-18(10-15)26(33,34)35/h6-7,9-12,14,20H,4-5,8,13H2,1-3H3
• InChIKey: OJBVLLYNOIAHSN-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 11376878) is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

What is the SMILES notation for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The canonical SMILES for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2ccc(C(F)(F)F)cc21.

What is the InChIKey of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The InChIKey is OJBVLLYNOIAHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F9N2O4/c1-14(2)41-23(39)36-8-4-5-20(19-12-16(24(27,28)29)6-7-21(19)36)37(22(38)40-3)13-15-9-17(25(30,31)32)11-18(10-15)26(33,34)35/h6-7,9-12,14,20H,4-5,8,13H2,1-3H3.

What are the key properties of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 600.48 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 11376878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).