2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide

C32H29F3N6O4 — CID 123180435

About 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide

2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide (PubChem CID 123180435) has the molecular formula C32H29F3N6O4 and a molecular weight of 618.62 g/mol. Its IUPAC name is 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide.

Molecular Properties

• Compound Name: 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide
• PubChem CID: 123180435
• Molecular Formula: C32H29F3N6O4
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.22
• IUPAC Name: 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide
• SMILES: Cc1nocc1C(C(N)=O)C(CCCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(c2ccccn2)C1=O
• InChI: InChI=1S/C32H29F3N6O4/c1-19-23(18-45-40-19)26(28(36)42)22(13-9-16-32(33,34)35)30(43)39-29-31(44)41(25-15-7-8-17-37-25)24-14-6-5-12-21(24)27(38-29)20-10-3-2-4-11-20/h2-8,10-12,14-15,17-18,22,26,29H,9,13,16H2,1H3,(H2,36,42)(H,39,43)
• InChIKey: IWANHDJDJRORIV-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 143.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide?

The IUPAC name of 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide (CID 123180435) is 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide.

What is the SMILES notation for 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide?

The canonical SMILES for 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide is Cc1nocc1C(C(N)=O)C(CCCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(c2ccccn2)C1=O.

What is the InChIKey of 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide?

The InChIKey is IWANHDJDJRORIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O4/c1-19-23(18-45-40-19)26(28(36)42)22(13-9-16-32(33,34)35)30(43)39-29-31(44)41(25-15-7-8-17-37-25)24-14-6-5-12-21(24)27(38-29)20-10-3-2-4-11-20/h2-8,10-12,14-15,17-18,22,26,29H,9,13,16H2,1H3,(H2,36,42)(H,39,43).

What are the key properties of 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide?

2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide has a molecular weight of 618.62 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1,2-oxazol-4-yl)-N'-(2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)-3-(4,4,4-trifluorobutyl)butanediamide is sourced from PubChem (CID 123180435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).