(3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C32H34ClF3N4O5 — CID 11963208

About (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 11963208) has the molecular formula C32H34ClF3N4O5 and a molecular weight of 647.09 g/mol. Its IUPAC name is (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 11963208
• Molecular Formula: C32H34ClF3N4O5
• Molecular Weight: 647.09 g/mol
• Exact Mass: 646.22
• IUPAC Name: (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: COCCN(Cc1ccccc1)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C32H34ClF3N4O5/c1-22-18-40(30(42)26-13-12-25(16-27(26)33)45-21-32(34,35)36)28-11-7-6-10-24(28)20-39(22)31(43)37-17-29(41)38(14-15-44-2)19-23-8-4-3-5-9-23/h3-13,16,22H,14-15,17-21H2,1-2H3,(H,37,43)/t22-/m1/s1
• InChIKey: TUPVKHCACANNQO-JOCHJYFZSA-N
• XLogP: 5.52
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.09
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 11963208) is (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is COCCN(Cc1ccccc1)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C.

What is the InChIKey of (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is TUPVKHCACANNQO-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H34ClF3N4O5/c1-22-18-40(30(42)26-13-12-25(16-27(26)33)45-21-32(34,35)36)28-11-7-6-10-24(28)20-39(22)31(43)37-17-29(41)38(14-15-44-2)19-23-8-4-3-5-9-23/h3-13,16,22H,14-15,17-21H2,1-2H3,(H,37,43)/t22-/m1/s1.

What are the key properties of (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

(3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 647.09 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 11963208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).