4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

C35H26F9N3O5 — CID 71526468

IUPAC4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
SMILESCOc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H26F9N3O5/c1-15-6-18(31(48)49)7-16(2)27(15)19-10-24(30(51-3)46-13-19)28-23(12-22(14-45-28)35(42,43)44)25-4-5-26-29(52-32(50)47(25)26)17-8-20(33(36,37)38)11-21(9-17)34(39,40)41/h6-14,25-26,29H,4-5H2,1-3H3,(H,48,49)/t25-,26-,29+/m0/s1
InChIKeyPGIIWACGGWIDHN-QXTIUPHPSA-N
MW739.59 g/mol
LogP9.59
Rot. Bonds6

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

4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (PubChem CID 71526468) has the molecular formula C35H26F9N3O5 and a molecular weight of 739.59 g/mol. Its IUPAC name is 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
PubChem CID71526468
Molecular FormulaC35H26F9N3O5
Molecular Weight739.59 g/mol
Exact Mass739.17
IUPAC Name4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
SMILESCOc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H26F9N3O5/c1-15-6-18(31(48)49)7-16(2)27(15)19-10-24(30(51-3)46-13-19)28-23(12-22(14-45-28)35(42,43)44)25-4-5-26-29(52-32(50)47(25)26)17-8-20(33(36,37)38)11-21(9-17)34(39,40)41/h6-14,25-26,29H,4-5H2,1-3H3,(H,48,49)/t25-,26-,29+/m0/s1
InChIKeyPGIIWACGGWIDHN-QXTIUPHPSA-N
XLogP9.59
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.59
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-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-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (CID 71526468) is 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
The InChIKey is PGIIWACGGWIDHN-QXTIUPHPSA-N. The full InChI is InChI=1S/C35H26F9N3O5/c1-15-6-18(31(48)49)7-16(2)27(15)19-10-24(30(51-3)46-13-19)28-23(12-22(14-45-28)35(42,43)44)25-4-5-26-29(52-32(50)47(25)26)17-8-20(33(36,37)38)11-21(9-17)34(39,40)41/h6-14,25-26,29H,4-5H2,1-3H3,(H,48,49)/t25-,26-,29+/m0/s1.
What are the key properties of 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid has a molecular weight of 739.59 g/mol, XLogP of 9.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 71526468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).