3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate

C42H31F7N2O5 — CID 167703751

IUPAC3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1.COc1ccnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H15F4NO2.C21H16F3NO3/c1-28-20(27)15-5-4-14(18(11-15)19-12-17(22)8-9-26-19)10-13-2-6-16(7-3-13)21(23,24)25;1-28-17-8-9-25-19(12-17)18-11-15(20(26)27)5-4-14(18)10-13-2-6-16(7-3-13)21(22,23)24/h2-9,11-12H,10H2,1H3;2-9,11-12H,10H2,1H3,(H,26,27)
InChIKeyYUCUWDZCIBYUCB-UHFFFAOYSA-N
MW776.71 g/mol
LogP10.35
Rot. Bonds9

About 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate

3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate (PubChem CID 167703751) has the molecular formula C42H31F7N2O5 and a molecular weight of 776.71 g/mol. Its IUPAC name is 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Name3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
PubChem CID167703751
Molecular FormulaC42H31F7N2O5
Molecular Weight776.71 g/mol
Exact Mass776.21
IUPAC Name3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1.COc1ccnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H15F4NO2.C21H16F3NO3/c1-28-20(27)15-5-4-14(18(11-15)19-12-17(22)8-9-26-19)10-13-2-6-16(7-3-13)21(23,24)25;1-28-17-8-9-25-19(12-17)18-11-15(20(26)27)5-4-14(18)10-13-2-6-16(7-3-13)21(22,23)24/h2-9,11-12H,10H2,1H3;2-9,11-12H,10H2,1H3,(H,26,27)
InChIKeyYUCUWDZCIBYUCB-UHFFFAOYSA-N
XLogP10.35
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.71
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The IUPAC name of 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate (CID 167703751) is 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate.
What is the SMILES notation for 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The canonical SMILES for 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate is COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1.COc1ccnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The InChIKey is YUCUWDZCIBYUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO2.C21H16F3NO3/c1-28-20(27)15-5-4-14(18(11-15)19-12-17(22)8-9-26-19)10-13-2-6-16(7-3-13)21(23,24)25;1-28-17-8-9-25-19(12-17)18-11-15(20(26)27)5-4-14(18)10-13-2-6-16(7-3-13)21(22,23)24/h2-9,11-12H,10H2,1H3;2-9,11-12H,10H2,1H3,(H,26,27).
What are the key properties of 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate has a molecular weight of 776.71 g/mol, XLogP of 10.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 167703751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).