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

C33H23F9N2O4 — CID 130237545

IUPAC4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NOC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C33H23F9N2O4/c1-16-7-18(30(45)46)3-5-24(16)17-4-6-27(47-2)25(11-17)26-15-43-29(33(40,41)42)12-19(26)10-23-14-28(48-44-23)20-8-21(31(34,35)36)13-22(9-20)32(37,38)39/h3-9,11-13,15,28H,10,14H2,1-2H3,(H,45,46)
InChIKeyCRLRBZYXZXJUTC-UHFFFAOYSA-N
MW682.54 g/mol
LogP9.55
Rot. Bonds7

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

4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 130237545) has the molecular formula C33H23F9N2O4 and a molecular weight of 682.54 g/mol. Its IUPAC name is 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID130237545
Molecular FormulaC33H23F9N2O4
Molecular Weight682.54 g/mol
Exact Mass682.15
IUPAC Name4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NOC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C33H23F9N2O4/c1-16-7-18(30(45)46)3-5-24(16)17-4-6-27(47-2)25(11-17)26-15-43-29(33(40,41)42)12-19(26)10-23-14-28(48-44-23)20-8-21(31(34,35)36)13-22(9-20)32(37,38)39/h3-9,11-13,15,28H,10,14H2,1-2H3,(H,45,46)
InChIKeyCRLRBZYXZXJUTC-UHFFFAOYSA-N
XLogP9.55
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.54
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
CID 10028621
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(2-methyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 44439633
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]propanoic acid
CID 44623948
4-[1-(3-Fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179654
4-[1-(3,5-Difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179656
2-(2''-((N-ethylcyclopropanecarboxamido)methyl)-4''-(5-fluoropyridin-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 53321816
3-Pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68676271
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]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526197
4-[3-[3-[(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-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526466

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 130237545) is 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NOC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is CRLRBZYXZXJUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F9N2O4/c1-16-7-18(30(45)46)3-5-24(16)17-4-6-27(47-2)25(11-17)26-15-43-29(33(40,41)42)12-19(26)10-23-14-28(48-44-23)20-8-21(31(34,35)36)13-22(9-20)32(37,38)39/h3-9,11-13,15,28H,10,14H2,1-2H3,(H,45,46).
What are the key properties of 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 682.54 g/mol, XLogP of 9.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 130237545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).