N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide

C33H25ClF3N3O4 — CID 10258328

About N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide

N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide (PubChem CID 10258328) has the molecular formula C33H25ClF3N3O4 and a molecular weight of 620.03 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide
• PubChem CID: 10258328
• Molecular Formula: C33H25ClF3N3O4
• Molecular Weight: 620.03 g/mol
• Exact Mass: 619.15
• IUPAC Name: N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide
• SMILES: CC[C@H](NC(=O)[C@H](Cc1c(F)cc(F)cc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C33H25ClF3N3O4/c1-2-26(30(41)33-40-27-9-5-6-10-29(27)44-33)38-32(43)28(17-22-24(36)15-20(35)16-25(22)37)39-31(42)19-13-11-18(12-14-19)21-7-3-4-8-23(21)34/h3-16,26,28H,2,17H2,1H3,(H,38,43)(H,39,42)/t26-,28-/m0/s1
• InChIKey: RJKDMSQADLPZKC-XCZPVHLTSA-N
• XLogP: 6.68
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.03
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide (CID 10258328) is N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide is CC[C@H](NC(=O)[C@H](Cc1c(F)cc(F)cc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide?

The InChIKey is RJKDMSQADLPZKC-XCZPVHLTSA-N. The full InChI is InChI=1S/C33H25ClF3N3O4/c1-2-26(30(41)33-40-27-9-5-6-10-29(27)44-33)38-32(43)28(17-22-24(36)15-20(35)16-25(22)37)39-31(42)19-13-11-18(12-14-19)21-7-3-4-8-23(21)34/h3-16,26,28H,2,17H2,1H3,(H,38,43)(H,39,42)/t26-,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide?

N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide has a molecular weight of 620.03 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide is sourced from PubChem (CID 10258328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).