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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C34H24F9N3O5 — CID 71526197

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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-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/C34H24F9N3O5/c1-15-7-16(30(47)48)3-4-21(15)18-10-23(29(50-2)45-13-18)24-14-44-27(34(41,42)43)12-22(24)25-5-6-26-28(51-31(49)46(25)26)17-8-19(32(35,36)37)11-20(9-17)33(38,39)40/h3-4,7-14,25-26,28H,5-6H2,1-2H3,(H,47,48)/t25-,26-,28+/m0/s1
InChIKeyWWOYQVCPEWLLJX-UNCTUWKVSA-N
MW725.56 g/mol
LogP9.28
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]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 71526197) has the molecular formula C34H24F9N3O5 and a molecular weight of 725.56 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]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID71526197
Molecular FormulaC34H24F9N3O5
Molecular Weight725.56 g/mol
Exact Mass725.16
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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-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/C34H24F9N3O5/c1-15-7-16(30(47)48)3-4-21(15)18-10-23(29(50-2)45-13-18)24-14-44-27(34(41,42)43)12-22(24)25-5-6-26-28(51-31(49)46(25)26)17-8-19(32(35,36)37)11-20(9-17)33(38,39)40/h3-4,7-14,25-26,28H,5-6H2,1-2H3,(H,47,48)/t25-,26-,28+/m0/s1
InChIKeyWWOYQVCPEWLLJX-UNCTUWKVSA-N
XLogP9.28
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.56
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 71526197) 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]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is WWOYQVCPEWLLJX-UNCTUWKVSA-N. The full InChI is InChI=1S/C34H24F9N3O5/c1-15-7-16(30(47)48)3-4-21(15)18-10-23(29(50-2)45-13-18)24-14-44-27(34(41,42)43)12-22(24)25-5-6-26-28(51-31(49)46(25)26)17-8-19(32(35,36)37)11-20(9-17)33(38,39)40/h3-4,7-14,25-26,28H,5-6H2,1-2H3,(H,47,48)/t25-,26-,28+/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]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 725.56 g/mol, XLogP of 9.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 71526197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).