(2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

C25H20F3N3O2 — CID 93016041

About (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

(2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 93016041) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 93016041
• Molecular Formula: C25H20F3N3O2
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.15
• IUPAC Name: (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: Cc1cc(-c2ccc3oc([C@@H]4CCCN4C(=O)Nc4ccc(F)c(F)c4)nc3c2)ccc1F
• InChI: InChI=1S/C25H20F3N3O2/c1-14-11-15(4-7-18(14)26)16-5-9-23-21(12-16)30-24(33-23)22-3-2-10-31(22)25(32)29-17-6-8-19(27)20(28)13-17/h4-9,11-13,22H,2-3,10H2,1H3,(H,29,32)/t22-/m0/s1
• InChIKey: QYLCJYBVBONRBQ-QFIPXVFZSA-N
• XLogP: 6.59
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 93016041) is (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is Cc1cc(-c2ccc3oc([C@@H]4CCCN4C(=O)Nc4ccc(F)c(F)c4)nc3c2)ccc1F.

What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is QYLCJYBVBONRBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-14-11-15(4-7-18(14)26)16-5-9-23-21(12-16)30-24(33-23)22-3-2-10-31(22)25(32)29-17-6-8-19(27)20(28)13-17/h4-9,11-13,22H,2-3,10H2,1H3,(H,29,32)/t22-/m0/s1.

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

(2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).