3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid

C35H27F9N2O4 — CID 144869764

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1.FC(F)(F)c1cc(C2ON=C3CCCC32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3.C14H11F6NO/c1-12-9-14(20(26)27)3-6-16(12)13-4-7-18(28-2)17(10-13)15-5-8-19(25-11-15)21(22,23)24;15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)12-10-2-1-3-11(10)21-22-12/h3-11H,1-2H3,(H,26,27);4-6,10,12H,1-3H2
InChIKeyRRJBVUGUMSQXEK-UHFFFAOYSA-N
MW710.59 g/mol
LogP10.40
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid

3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid (PubChem CID 144869764) has the molecular formula C35H27F9N2O4 and a molecular weight of 710.59 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid
PubChem CID144869764
Molecular FormulaC35H27F9N2O4
Molecular Weight710.59 g/mol
Exact Mass710.18
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1.FC(F)(F)c1cc(C2ON=C3CCCC32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3.C14H11F6NO/c1-12-9-14(20(26)27)3-6-16(12)13-4-7-18(28-2)17(10-13)15-5-8-19(25-11-15)21(22,23)24;15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)12-10-2-1-3-11(10)21-22-12/h3-11H,1-2H3,(H,26,27);4-6,10,12H,1-3H2
InChIKeyRRJBVUGUMSQXEK-UHFFFAOYSA-N
XLogP10.40
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.59
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-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
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
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
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)pyridin-2-yl]-4-methoxyphenyl]-3,5-dimethylbenzoic acid
CID 89531307
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 117850083
4-[8-Methoxy-7-propan-2-yl-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10321629
4-[7-Methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10456536
4-[7-Phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10459140
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584601
3-Pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035471

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid (CID 144869764) is 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1.FC(F)(F)c1cc(C2ON=C3CCCC32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid?
The InChIKey is RRJBVUGUMSQXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3.C14H11F6NO/c1-12-9-14(20(26)27)3-6-16(12)13-4-7-18(28-2)17(10-13)15-5-8-19(25-11-15)21(22,23)24;15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)12-10-2-1-3-11(10)21-22-12/h3-11H,1-2H3,(H,26,27);4-6,10,12H,1-3H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid?
3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid has a molecular weight of 710.59 g/mol, XLogP of 10.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 144869764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).