3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid

C34H27F7N2O5 — CID 144869756

IUPAC3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1.FCc1cc(C2ON=C3COCC32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3.C13H11F4NO2/c1-12-9-14(20(26)27)5-8-17(12)15-10-18(19(28-2)25-11-15)13-3-6-16(7-4-13)21(22,23)24;14-4-7-1-8(3-9(2-7)13(15,16)17)12-10-5-19-6-11(10)18-20-12/h3-11H,1-2H3,(H,26,27);1-3,10,12H,4-6H2
InChIKeyBZHHLHGEKMCYFC-UHFFFAOYSA-N
MW676.59 g/mol
LogP8.70
Rot. Bonds6

About 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid

3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 144869756) has the molecular formula C34H27F7N2O5 and a molecular weight of 676.59 g/mol. Its IUPAC name is 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid
PubChem CID144869756
Molecular FormulaC34H27F7N2O5
Molecular Weight676.59 g/mol
Exact Mass676.18
IUPAC Name3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1.FCc1cc(C2ON=C3COCC32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3.C13H11F4NO2/c1-12-9-14(20(26)27)5-8-17(12)15-10-18(19(28-2)25-11-15)13-3-6-16(7-4-13)21(22,23)24;14-4-7-1-8(3-9(2-7)13(15,16)17)12-10-5-19-6-11(10)18-20-12/h3-11H,1-2H3,(H,26,27);1-3,10,12H,4-6H2
InChIKeyBZHHLHGEKMCYFC-UHFFFAOYSA-N
XLogP8.70
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.59
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[5-[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-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 71526553
4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 130180355
4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123824466
4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123403380
4-[5-[2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123369438
4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118189792
4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028868
4-[5-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028866
4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 137382932
4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 162545789
4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
CID 142535512
4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid
CID 162565926

Frequently Asked Questions

What is the IUPAC name of 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid (CID 144869756) is 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1.FCc1cc(C2ON=C3COCC32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is BZHHLHGEKMCYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3.C13H11F4NO2/c1-12-9-14(20(26)27)5-8-17(12)15-10-18(19(28-2)25-11-15)13-3-6-16(7-4-13)21(22,23)24;14-4-7-1-8(3-9(2-7)13(15,16)17)12-10-5-19-6-11(10)18-20-12/h3-11H,1-2H3,(H,26,27);1-3,10,12H,4-6H2.
What are the key properties of 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid?
3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 676.59 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 144869756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).