5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid

C34H25F7N2O5 — CID 71525834

IUPAC5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)O)cc2C)cc1-c1ccc(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/C34H25F7N2O5/c1-16-9-26(31(44)45)42-15-25(16)17-3-8-29(47-2)24(12-17)22-5-4-21(35)14-23(22)27-6-7-28-30(48-32(46)43(27)28)18-10-19(33(36,37)38)13-20(11-18)34(39,40)41/h3-5,8-15,27-28,30H,6-7H2,1-2H3,(H,44,45)/t27-,28-,30+/m0/s1
InChIKeyPMLZDPPWARXRGG-TWLDFKIOSA-N
MW674.57 g/mol
LogP9.00
Rot. Bonds6

About 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid

5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid (PubChem CID 71525834) has the molecular formula C34H25F7N2O5 and a molecular weight of 674.57 g/mol. Its IUPAC name is 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid
PubChem CID71525834
Molecular FormulaC34H25F7N2O5
Molecular Weight674.57 g/mol
Exact Mass674.17
IUPAC Name5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)O)cc2C)cc1-c1ccc(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/C34H25F7N2O5/c1-16-9-26(31(44)45)42-15-25(16)17-3-8-29(47-2)24(12-17)22-5-4-21(35)14-23(22)27-6-7-28-30(48-32(46)43(27)28)18-10-19(33(36,37)38)13-20(11-18)34(39,40)41/h3-5,8-15,27-28,30H,6-7H2,1-2H3,(H,44,45)/t27-,28-,30+/m0/s1
InChIKeyPMLZDPPWARXRGG-TWLDFKIOSA-N
XLogP9.00
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.57
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid (CID 71525834) is 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid is COc1ccc(-c2cnc(C(=O)O)cc2C)cc1-c1ccc(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 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid?
The InChIKey is PMLZDPPWARXRGG-TWLDFKIOSA-N. The full InChI is InChI=1S/C34H25F7N2O5/c1-16-9-26(31(44)45)42-15-25(16)17-3-8-29(47-2)24(12-17)22-5-4-21(35)14-23(22)27-6-7-28-30(48-32(46)43(27)28)18-10-19(33(36,37)38)13-20(11-18)34(39,40)41/h3-5,8-15,27-28,30H,6-7H2,1-2H3,(H,44,45)/t27-,28-,30+/m0/s1.
What are the key properties of 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid?
5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid has a molecular weight of 674.57 g/mol, XLogP of 9.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[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]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 71525834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).