methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate

C31H24F5NO2 — CID 15817691

IUPACmethyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(C(C)C)c(/C=C/c2cccc(C(F)(F)F)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C31H24F5NO2/c1-18(2)28-25(16-7-19-5-4-6-22(17-19)31(34,35)36)26(20-8-12-23(32)13-9-20)27(30(38)39-3)29(37-28)21-10-14-24(33)15-11-21/h4-18H,1-3H3/b16-7+
InChIKeyWAKIVFCEXGFZLV-FRKPEAEDSA-N
MW537.53 g/mol
LogP8.79
Rot. Bonds6

About methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate

methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate (PubChem CID 15817691) has the molecular formula C31H24F5NO2 and a molecular weight of 537.53 g/mol. Its IUPAC name is methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
PubChem CID15817691
Molecular FormulaC31H24F5NO2
Molecular Weight537.53 g/mol
Exact Mass537.17
IUPAC Namemethyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(C(C)C)c(/C=C/c2cccc(C(F)(F)F)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C31H24F5NO2/c1-18(2)28-25(16-7-19-5-4-6-22(17-19)31(34,35)36)26(20-8-12-23(32)13-9-20)27(30(38)39-3)29(37-28)21-10-14-24(33)15-11-21/h4-18H,1-3H3/b16-7+
InChIKeyWAKIVFCEXGFZLV-FRKPEAEDSA-N
XLogP8.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate (CID 15817691) is methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)nc(C(C)C)c(/C=C/c2cccc(C(F)(F)F)c2)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The InChIKey is WAKIVFCEXGFZLV-FRKPEAEDSA-N. The full InChI is InChI=1S/C31H24F5NO2/c1-18(2)28-25(16-7-19-5-4-6-22(17-19)31(34,35)36)26(20-8-12-23(32)13-9-20)27(30(38)39-3)29(37-28)21-10-14-24(33)15-11-21/h4-18H,1-3H3/b16-7+.
What are the key properties of methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate has a molecular weight of 537.53 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate is sourced from PubChem (CID 15817691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).