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

C26H29ClF3N3O4 — CID 11963211

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

[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone (PubChem CID 11963211) has the molecular formula C26H29ClF3N3O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-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-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
• PubChem CID: 11963211
• Molecular Formula: C26H29ClF3N3O4
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.18
• IUPAC Name: [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
• SMILES: COC[C@@H]1CCCN1C(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C26H29ClF3N3O4/c1-17-13-33(24(34)21-10-9-20(12-22(21)27)37-16-26(28,29)30)23-8-4-3-6-18(23)14-32(17)25(35)31-11-5-7-19(31)15-36-2/h3-4,6,8-10,12,17,19H,5,7,11,13-16H2,1-2H3/t17-,19+/m1/s1
• InChIKey: UVICXCQOMMZPJO-MJGOQNOKSA-N
• XLogP: 5.36
• TPSA: 62.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	5.36
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-[(2S)-2-(methoxymethyl)pyrrolidine-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-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone (CID 11963211) is [2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-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-[(2S)-2-(methoxymethyl)pyrrolidine-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-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone is COC[C@@H]1CCCN1C(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C.

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

The InChIKey is UVICXCQOMMZPJO-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H29ClF3N3O4/c1-17-13-33(24(34)21-10-9-20(12-22(21)27)37-16-26(28,29)30)23-8-4-3-6-18(23)14-32(17)25(35)31-11-5-7-19(31)15-36-2/h3-4,6,8-10,12,17,19H,5,7,11,13-16H2,1-2H3/t17-,19+/m1/s1.

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

[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-[(3R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone has a molecular weight of 539.98 g/mol, XLogP of 5.36, 5 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-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 11963211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).