4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C34H25F7N2O4 — CID 118189793

IUPAC4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H25F7N2O4/c1-16-9-17(32(44)45)3-5-23(16)19-12-28(31(46-2)42-15-19)24-6-4-20(33(36,37)38)14-27(24)25-7-8-26-29(25)43-47-30(26)18-10-21(34(39,40)41)13-22(35)11-18/h3-6,9-15,25-26,30H,7-8H2,1-2H3,(H,44,45)/t25-,26+,30+/m0/s1
InChIKeyGTPBVFRIURINNK-LUXHBGHRSA-N
MW658.57 g/mol
LogP9.23
Rot. Bonds6

About 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 118189793) has the molecular formula C34H25F7N2O4 and a molecular weight of 658.57 g/mol. Its IUPAC name is 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID118189793
Molecular FormulaC34H25F7N2O4
Molecular Weight658.57 g/mol
Exact Mass658.17
IUPAC Name4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H25F7N2O4/c1-16-9-17(32(44)45)3-5-23(16)19-12-28(31(46-2)42-15-19)24-6-4-20(33(36,37)38)14-27(24)25-7-8-26-29(25)43-47-30(26)18-10-21(34(39,40)41)13-22(35)11-18/h3-6,9-15,25-26,30H,7-8H2,1-2H3,(H,44,45)/t25-,26+,30+/m0/s1
InChIKeyGTPBVFRIURINNK-LUXHBGHRSA-N
XLogP9.23
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.57
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 118189793) is 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is GTPBVFRIURINNK-LUXHBGHRSA-N. The full InChI is InChI=1S/C34H25F7N2O4/c1-16-9-17(32(44)45)3-5-23(16)19-12-28(31(46-2)42-15-19)24-6-4-20(33(36,37)38)14-27(24)25-7-8-26-29(25)43-47-30(26)18-10-21(34(39,40)41)13-22(35)11-18/h3-6,9-15,25-26,30H,7-8H2,1-2H3,(H,44,45)/t25-,26+,30+/m0/s1.
What are the key properties of 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 658.57 g/mol, XLogP of 9.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(3S,3aR,6S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 118189793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).