2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C27H26F3N5O4 — CID 140687692

About 2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 140687692) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: 2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 140687692
• Molecular Formula: C27H26F3N5O4
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: Cc1nocc1C(C(N)=O)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C27H26F3N5O4/c1-15-19(14-39-34-15)21(23(31)36)18(12-13-27(28,29)30)25(37)33-24-26(38)35(2)20-11-7-6-10-17(20)22(32-24)16-8-4-3-5-9-16/h3-11,14,18,21,24H,12-13H2,1-2H3,(H2,31,36)(H,33,37)/t18?,21?,24-/m1/s1
• InChIKey: XHVDMEMANOFVOM-SXKUEDQZSA-N
• XLogP: 3.47
• TPSA: 130.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 140687692) is 2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

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

The canonical SMILES for 2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is Cc1nocc1C(C(N)=O)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.

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

The InChIKey is XHVDMEMANOFVOM-SXKUEDQZSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-15-19(14-39-34-15)21(23(31)36)18(12-13-27(28,29)30)25(37)33-24-26(38)35(2)20-11-7-6-10-17(20)22(32-24)16-8-4-3-5-9-16/h3-11,14,18,21,24H,12-13H2,1-2H3,(H2,31,36)(H,33,37)/t18?,21?,24-/m1/s1.

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

2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 541.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1,2-oxazol-4-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 140687692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).