4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

C33H26F6N2O5 — CID 118700979

IUPAC4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C33H26F6N2O5/c1-17-10-19(31(42)43)4-6-24(17)18-5-8-28(44-2)26(13-18)25-7-9-30(45-3)40-27(25)15-23-16-29(46-41-23)20-11-21(32(34,35)36)14-22(12-20)33(37,38)39/h4-14,29H,15-16H2,1-3H3,(H,42,43)/t29-/m0/s1
InChIKeyNEAARCQAABLYTB-LJAQVGFWSA-N
MW644.57 g/mol
LogP8.54
Rot. Bonds8

About 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 118700979) has the molecular formula C33H26F6N2O5 and a molecular weight of 644.57 g/mol. Its IUPAC name is 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID118700979
Molecular FormulaC33H26F6N2O5
Molecular Weight644.57 g/mol
Exact Mass644.17
IUPAC Name4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C33H26F6N2O5/c1-17-10-19(31(42)43)4-6-24(17)18-5-8-28(44-2)26(13-18)25-7-9-30(45-3)40-27(25)15-23-16-29(46-41-23)20-11-21(32(34,35)36)14-22(12-20)33(37,38)39/h4-14,29H,15-16H2,1-3H3,(H,42,43)/t29-/m0/s1
InChIKeyNEAARCQAABLYTB-LJAQVGFWSA-N
XLogP8.54
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.57
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Related Compounds

6-Fluoro-2-[2-Methyl-4-Phenoxy-5-(Propan-2-Yl)phenyl]quinoline-4-Carboxylic Acid
CID 71816353
3-[4-[[3-[2,6-Dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride
CID 57413374
2-(3,5-Dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid
CID 71816638
4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 162664322
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164612905
4-[3-[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]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164618157
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164619706
4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526014
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)pyridin-3-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526107
3''-[2-({(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]hept-4-yl}methyl)-6-(trifluoromethyl)pyridine-3-yl]-4''-methoxy-2-methylbiphenyl-4-carboxylic acid
CID 76285985
5''-[2-({(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]hept-4-yl}methyl)-6-(trifluoromethyl)pyridin-3-yl]-2''-fluoro-4''-methoxy-2-methylbiphenyl-4-carboxylic acid
CID 76286131
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)pyridin-2-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 89524024

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 118700979) is 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is NEAARCQAABLYTB-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H26F6N2O5/c1-17-10-19(31(42)43)4-6-24(17)18-5-8-28(44-2)26(13-18)25-7-9-30(45-3)40-27(25)15-23-16-29(46-41-23)20-11-21(32(34,35)36)14-22(12-20)33(37,38)39/h4-14,29H,15-16H2,1-3H3,(H,42,43)/t29-/m0/s1.
What are the key properties of 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 644.57 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 118700979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).