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

C27H32ClF3N4O5 — CID 11963209

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

(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 11963209) has the molecular formula C27H32ClF3N4O5 and a molecular weight of 585.02 g/mol. Its IUPAC name is (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 11963209
• Molecular Formula: C27H32ClF3N4O5
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.20
• IUPAC Name: (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: COCCCN(C)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C27H32ClF3N4O5/c1-18-15-35(25(37)21-10-9-20(13-22(21)28)40-17-27(29,30)31)23-8-5-4-7-19(23)16-34(18)26(38)32-14-24(36)33(2)11-6-12-39-3/h4-5,7-10,13,18H,6,11-12,14-17H2,1-3H3,(H,32,38)/t18-/m1/s1
• InChIKey: UMDVNFHZHFZJHD-GOSISDBHSA-N
• XLogP: 4.34
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 11963209) is (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

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

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

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

The InChIKey is UMDVNFHZHFZJHD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32ClF3N4O5/c1-18-15-35(25(37)21-10-9-20(13-22(21)28)40-17-27(29,30)31)23-8-5-4-7-19(23)16-34(18)26(38)32-14-24(36)33(2)11-6-12-39-3/h4-5,7-10,13,18H,6,11-12,14-17H2,1-3H3,(H,32,38)/t18-/m1/s1.

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

(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 585.02 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 11963209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).