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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

C35H27F7N2O5 — CID 71526381

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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
SMILESCOc1ncc(-c2c(C)cc(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/C35H27F7N2O5/c1-16-8-19(32(45)46)9-17(2)29(16)20-12-26(31(48-3)43-15-20)24-5-4-21(34(37,38)39)14-25(24)27-6-7-28-30(49-33(47)44(27)28)18-10-22(35(40,41)42)13-23(36)11-18/h4-5,8-15,27-28,30H,6-7H2,1-3H3,(H,45,46)/t27-,28-,30+/m0/s1
InChIKeyHGDZXEXIGIEYIU-TWLDFKIOSA-N
MW688.60 g/mol
LogP9.31
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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (PubChem CID 71526381) has the molecular formula C35H27F7N2O5 and a molecular weight of 688.60 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
PubChem CID71526381
Molecular FormulaC35H27F7N2O5
Molecular Weight688.60 g/mol
Exact Mass688.18
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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
SMILESCOc1ncc(-c2c(C)cc(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/C35H27F7N2O5/c1-16-8-19(32(45)46)9-17(2)29(16)20-12-26(31(48-3)43-15-20)24-5-4-21(34(37,38)39)14-25(24)27-6-7-28-30(49-33(47)44(27)28)18-10-22(35(40,41)42)13-23(36)11-18/h4-5,8-15,27-28,30H,6-7H2,1-3H3,(H,45,46)/t27-,28-,30+/m0/s1
InChIKeyHGDZXEXIGIEYIU-TWLDFKIOSA-N
XLogP9.31
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.60
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (CID 71526381) 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is COc1ncc(-c2c(C)cc(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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
The InChIKey is HGDZXEXIGIEYIU-TWLDFKIOSA-N. The full InChI is InChI=1S/C35H27F7N2O5/c1-16-8-19(32(45)46)9-17(2)29(16)20-12-26(31(48-3)43-15-20)24-5-4-21(34(37,38)39)14-25(24)27-6-7-28-30(49-33(47)44(27)28)18-10-22(35(40,41)42)13-23(36)11-18/h4-5,8-15,27-28,30H,6-7H2,1-3H3,(H,45,46)/t27-,28-,30+/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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid has a molecular weight of 688.60 g/mol, XLogP of 9.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 71526381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).