(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide

C28H25F3N4O3 — CID 22984534

About (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide

(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide (PubChem CID 22984534) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
• PubChem CID: 22984534
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
• SMILES: C[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C28H25F3N4O3/c1-17(32-23(36)16-18-12-14-20(15-13-18)28(29,30)31)26(37)34-25-27(38)35(2)22-11-7-6-10-21(22)24(33-25)19-8-4-3-5-9-19/h3-15,17,25H,16H2,1-2H3,(H,32,36)(H,34,37)/t17-,25+/m0/s1
• InChIKey: VLJWNXZKYJNUON-SSOJOUAXSA-N
• XLogP: 3.71
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide (CID 22984534) is (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide is C[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.

What is the InChIKey of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide?

The InChIKey is VLJWNXZKYJNUON-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-17(32-23(36)16-18-12-14-20(15-13-18)28(29,30)31)26(37)34-25-27(38)35(2)22-11-7-6-10-21(22)24(33-25)19-8-4-3-5-9-19/h3-15,17,25H,16H2,1-2H3,(H,32,36)(H,34,37)/t17-,25+/m0/s1.

What are the key properties of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide?

(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide has a molecular weight of 522.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 22984534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).