(2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

C27H24F3N3O2 — CID 93016214

About (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

(2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 93016214) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 93016214
• Molecular Formula: C27H24F3N3O2
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.18
• IUPAC Name: (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccccc4C(F)(F)F)ccc3o2)c(C)c1
• InChI: InChI=1S/C27H24F3N3O2/c1-16-9-11-21(17(2)14-16)32-26(34)33-13-5-8-23(33)25-31-22-15-18(10-12-24(22)35-25)19-6-3-4-7-20(19)27(28,29)30/h3-4,6-7,9-12,14-15,23H,5,8,13H2,1-2H3,(H,32,34)/t23-/m0/s1
• InChIKey: KZGBUYAIDCZYNT-QHCPKHFHSA-N
• XLogP: 7.50
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 93016214) is (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccccc4C(F)(F)F)ccc3o2)c(C)c1.

What is the InChIKey of (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is KZGBUYAIDCZYNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-16-9-11-21(17(2)14-16)32-26(34)33-13-5-8-23(33)25-31-22-15-18(10-12-24(22)35-25)19-6-3-4-7-20(19)27(28,29)30/h3-4,6-7,9-12,14-15,23H,5,8,13H2,1-2H3,(H,32,34)/t23-/m0/s1.

What are the key properties of (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

(2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,4-dimethylphenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).