5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one

C23H13F7N2O4 — CID 148723773

About 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one

5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 148723773) has the molecular formula C23H13F7N2O4 and a molecular weight of 514.35 g/mol. Its IUPAC name is 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one
• PubChem CID: 148723773
• Molecular Formula: C23H13F7N2O4
• Molecular Weight: 514.35 g/mol
• Exact Mass: 514.08
• IUPAC Name: 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one
• SMILES: O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)c1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C23H13F7N2O4/c24-15-8-11(3-5-18(15)36-23(28,29)30)13(20-14(22(25,26)27)2-1-7-31-20)10-17(33)12-4-6-19-16(9-12)32-21(34)35-19/h1-9,13H,10H2,(H,32,34)/t13-/m0/s1
• InChIKey: NZPGVYDVEZKTOJ-ZDUSSCGKSA-N
• XLogP: 5.98
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.35
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one (CID 148723773) is 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)c1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one?

The InChIKey is NZPGVYDVEZKTOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H13F7N2O4/c24-15-8-11(3-5-18(15)36-23(28,29)30)13(20-14(22(25,26)27)2-1-7-31-20)10-17(33)12-4-6-19-16(9-12)32-21(34)35-19/h1-9,13H,10H2,(H,32,34)/t13-/m0/s1.

What are the key properties of 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one?

5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 514.35 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 148723773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).