4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

C35H25F8NO5 — CID 71526379

IUPAC4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H25F8NO5/c1-16-9-17(32(45)46)3-5-22(16)24-14-26(30(48-2)15-27(24)37)23-6-4-19(34(38,39)40)13-25(23)28-7-8-29-31(49-33(47)44(28)29)18-10-20(35(41,42)43)12-21(36)11-18/h3-6,9-15,28-29,31H,7-8H2,1-2H3,(H,45,46)/t28-,29-,31+/m0/s1
InChIKeyPGXIJGWPCASFCG-GSBZAIBZSA-N
MW691.57 g/mol
LogP9.75
Rot. Bonds6

About 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 71526379) has the molecular formula C35H25F8NO5 and a molecular weight of 691.57 g/mol. Its IUPAC name is 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID71526379
Molecular FormulaC35H25F8NO5
Molecular Weight691.57 g/mol
Exact Mass691.16
IUPAC Name4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H25F8NO5/c1-16-9-17(32(45)46)3-5-22(16)24-14-26(30(48-2)15-27(24)37)23-6-4-19(34(38,39)40)13-25(23)28-7-8-29-31(49-33(47)44(28)29)18-10-20(35(41,42)43)12-21(36)11-18/h3-6,9-15,28-29,31H,7-8H2,1-2H3,(H,45,46)/t28-,29-,31+/m0/s1
InChIKeyPGXIJGWPCASFCG-GSBZAIBZSA-N
XLogP9.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.57
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 71526379) is 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is PGXIJGWPCASFCG-GSBZAIBZSA-N. The full InChI is InChI=1S/C35H25F8NO5/c1-16-9-17(32(45)46)3-5-22(16)24-14-26(30(48-2)15-27(24)37)23-6-4-19(34(38,39)40)13-25(23)28-7-8-29-31(49-33(47)44(28)29)18-10-20(35(41,42)43)12-21(36)11-18/h3-6,9-15,28-29,31H,7-8H2,1-2H3,(H,45,46)/t28-,29-,31+/m0/s1.
What are the key properties of 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 691.57 g/mol, XLogP of 9.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 71526379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).