propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C26H27ClF6N2O3 — CID 59003203

About propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 59003203) has the molecular formula C26H27ClF6N2O3 and a molecular weight of 564.95 g/mol. Its IUPAC name is propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• PubChem CID: 59003203
• Molecular Formula: C26H27ClF6N2O3
• Molecular Weight: 564.95 g/mol
• Exact Mass: 564.16
• IUPAC Name: propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• SMILES: CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)OC(C)C)c2cc(Cl)c(C)cc21
• InChI: InChI=1S/C26H27ClF6N2O3/c1-14(2)38-24(37)34-7-5-6-22(20-8-15(3)21(27)12-23(20)34)35(16(4)36)13-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h8-12,14,22H,5-7,13H2,1-4H3/t22-/m1/s1
• InChIKey: LOLSMQRHCZYNRZ-JOCHJYFZSA-N
• XLogP: 7.92
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.95
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The IUPAC name of propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 59003203) is propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

What is the SMILES notation for propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The canonical SMILES for propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)OC(C)C)c2cc(Cl)c(C)cc21.

What is the InChIKey of propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The InChIKey is LOLSMQRHCZYNRZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27ClF6N2O3/c1-14(2)38-24(37)34-7-5-6-22(20-8-15(3)21(27)12-23(20)34)35(16(4)36)13-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h8-12,14,22H,5-7,13H2,1-4H3/t22-/m1/s1.

What are the key properties of propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 564.95 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 59003203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).