4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid

C35H25F9N2O5 — CID 122526897

IUPAC4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1C1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H25F9N2O5/c1-16-9-18(31(47)48)3-5-23(16)17-4-8-28(50-2)25(12-17)29-24(14-22(15-45-29)35(42,43)44)26-6-7-27-30(51-32(49)46(26)27)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41/h3-5,8-15,26-27,30H,6-7H2,1-2H3,(H,47,48)/t26?,27-,30+/m0/s1
InChIKeyJYKAGLAXZNIOKP-FFMXYZOHSA-N
MW724.58 g/mol
LogP9.88
Rot. Bonds6

About 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 122526897) has the molecular formula C35H25F9N2O5 and a molecular weight of 724.58 g/mol. Its IUPAC name is 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID122526897
Molecular FormulaC35H25F9N2O5
Molecular Weight724.58 g/mol
Exact Mass724.16
IUPAC Name4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1C1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H25F9N2O5/c1-16-9-18(31(47)48)3-5-23(16)17-4-8-28(50-2)25(12-17)29-24(14-22(15-45-29)35(42,43)44)26-6-7-27-30(51-32(49)46(26)27)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41/h3-5,8-15,26-27,30H,6-7H2,1-2H3,(H,47,48)/t26?,27-,30+/m0/s1
InChIKeyJYKAGLAXZNIOKP-FFMXYZOHSA-N
XLogP9.88
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.58
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid (CID 122526897) is 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1C1CC[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-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is JYKAGLAXZNIOKP-FFMXYZOHSA-N. The full InChI is InChI=1S/C35H25F9N2O5/c1-16-9-18(31(47)48)3-5-23(16)17-4-8-28(50-2)25(12-17)29-24(14-22(15-45-29)35(42,43)44)26-6-7-27-30(51-32(49)46(26)27)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41/h3-5,8-15,26-27,30H,6-7H2,1-2H3,(H,47,48)/t26?,27-,30+/m0/s1.
What are the key properties of 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 724.58 g/mol, XLogP of 9.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(1R,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]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 122526897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).