4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

C37H27F10NO5 — CID 71526289

IUPAC4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C)c(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/C37H27F10NO5/c1-16-8-18(33(49)50)4-5-22(16)24-13-26(31(52-3)15-28(24)38)23-9-17(2)27(37(45,46)47)14-25(23)29-6-7-30-32(53-34(51)48(29)30)19-10-20(35(39,40)41)12-21(11-19)36(42,43)44/h4-5,8-15,29-30,32H,6-7H2,1-3H3,(H,49,50)/t29-,30-,32+/m0/s1
InChIKeyVWSXZBRQNVFYRD-LHHUKBANSA-N
MW755.60 g/mol
LogP10.94
Rot. Bonds6

About 4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 71526289) has the molecular formula C37H27F10NO5 and a molecular weight of 755.60 g/mol. Its IUPAC name is 4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID71526289
Molecular FormulaC37H27F10NO5
Molecular Weight755.60 g/mol
Exact Mass755.17
IUPAC Name4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C)c(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/C37H27F10NO5/c1-16-8-18(33(49)50)4-5-22(16)24-13-26(31(52-3)15-28(24)38)23-9-17(2)27(37(45,46)47)14-25(23)29-6-7-30-32(53-34(51)48(29)30)19-10-20(35(39,40)41)12-21(11-19)36(42,43)44/h4-5,8-15,29-30,32H,6-7H2,1-3H3,(H,49,50)/t29-,30-,32+/m0/s1
InChIKeyVWSXZBRQNVFYRD-LHHUKBANSA-N
XLogP10.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.60
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[2-[(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-methyl-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-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 71526289) is 4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C)c(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-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is VWSXZBRQNVFYRD-LHHUKBANSA-N. The full InChI is InChI=1S/C37H27F10NO5/c1-16-8-18(33(49)50)4-5-22(16)24-13-26(31(52-3)15-28(24)38)23-9-17(2)27(37(45,46)47)14-25(23)29-6-7-30-32(53-34(51)48(29)30)19-10-20(35(39,40)41)12-21(11-19)36(42,43)44/h4-5,8-15,29-30,32H,6-7H2,1-3H3,(H,49,50)/t29-,30-,32+/m0/s1.
What are the key properties of 4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[2-[(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-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 755.60 g/mol, XLogP of 10.94, 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-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 71526289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).