4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

C35H24F10N2O5 — CID 71526107

IUPAC4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(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/C35H24F10N2O5/c1-15-7-16(31(48)49)3-4-20(15)21-11-23(28(51-2)13-25(21)36)24-14-46-29(35(43,44)45)12-22(24)26-5-6-27-30(52-32(50)47(26)27)17-8-18(33(37,38)39)10-19(9-17)34(40,41)42/h3-4,7-14,26-27,30H,5-6H2,1-2H3,(H,48,49)/t26-,27-,30+/m0/s1
InChIKeyDRSQHTOGPJDNHI-FEVNIDIWSA-N
MW742.57 g/mol
LogP10.02
Rot. Bonds6

About 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 71526107) has the molecular formula C35H24F10N2O5 and a molecular weight of 742.57 g/mol. Its IUPAC name is 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID71526107
Molecular FormulaC35H24F10N2O5
Molecular Weight742.57 g/mol
Exact Mass742.15
IUPAC Name4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(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/C35H24F10N2O5/c1-15-7-16(31(48)49)3-4-20(15)21-11-23(28(51-2)13-25(21)36)24-14-46-29(35(43,44)45)12-22(24)26-5-6-27-30(52-32(50)47(26)27)17-8-18(33(37,38)39)10-19(9-17)34(40,41)42/h3-4,7-14,26-27,30H,5-6H2,1-2H3,(H,48,49)/t26-,27-,30+/m0/s1
InChIKeyDRSQHTOGPJDNHI-FEVNIDIWSA-N
XLogP10.02
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.57
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 71526107) is 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(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-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is DRSQHTOGPJDNHI-FEVNIDIWSA-N. The full InChI is InChI=1S/C35H24F10N2O5/c1-15-7-16(31(48)49)3-4-20(15)21-11-23(28(51-2)13-25(21)36)24-14-46-29(35(43,44)45)12-22(24)26-5-6-27-30(52-32(50)47(26)27)17-8-18(33(37,38)39)10-19(9-17)34(40,41)42/h3-4,7-14,26-27,30H,5-6H2,1-2H3,(H,48,49)/t26-,27-,30+/m0/s1.
What are the key properties of 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 742.57 g/mol, XLogP of 10.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(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]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 71526107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).