[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone

C25H27ClF3N3O4 — CID 11963210

About [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone

[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone (PubChem CID 11963210) has the molecular formula C25H27ClF3N3O4 and a molecular weight of 525.96 g/mol. Its IUPAC name is [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
• PubChem CID: 11963210
• Molecular Formula: C25H27ClF3N3O4
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.16
• IUPAC Name: [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
• SMILES: CO[C@H]1CCN(C(=O)N2Cc3ccccc3N(C(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C)C1
• InChI: InChI=1S/C25H27ClF3N3O4/c1-16-12-32(23(33)20-8-7-18(11-21(20)26)36-15-25(27,28)29)22-6-4-3-5-17(22)13-31(16)24(34)30-10-9-19(14-30)35-2/h3-8,11,16,19H,9-10,12-15H2,1-2H3/t16-,19+/m1/s1
• InChIKey: VRGAOHYHOFDQBQ-APWZRJJASA-N
• XLogP: 4.97
• TPSA: 62.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?

The IUPAC name of [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone (CID 11963210) is [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone.

What is the SMILES notation for [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?

The canonical SMILES for [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone is CO[C@H]1CCN(C(=O)N2Cc3ccccc3N(C(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C)C1.

What is the InChIKey of [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?

The InChIKey is VRGAOHYHOFDQBQ-APWZRJJASA-N. The full InChI is InChI=1S/C25H27ClF3N3O4/c1-16-12-32(23(33)20-8-7-18(11-21(20)26)36-15-25(27,28)29)22-6-4-3-5-17(22)13-31(16)24(34)30-10-9-19(14-30)35-2/h3-8,11,16,19H,9-10,12-15H2,1-2H3/t16-,19+/m1/s1.

What are the key properties of [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?

[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone has a molecular weight of 525.96 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 11963210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).