methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate

C25H20F6N2O3 — CID 10207712

IUPACmethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H20F6N2O3/c1-14-6-4-5-7-18(14)19-11-21(23(35)36-3)32-12-20(19)22(34)33(2)13-15-8-16(24(26,27)28)10-17(9-15)25(29,30)31/h4-12H,13H2,1-3H3
InChIKeyWGMLDBIHZUKJDK-UHFFFAOYSA-N
MW510.43 g/mol
LogP6.15
Rot. Bonds5

About methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate

methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate (PubChem CID 10207712) has the molecular formula C25H20F6N2O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate
PubChem CID10207712
Molecular FormulaC25H20F6N2O3
Molecular Weight510.43 g/mol
Exact Mass510.14
IUPAC Namemethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H20F6N2O3/c1-14-6-4-5-7-18(14)19-11-21(23(35)36-3)32-12-20(19)22(34)33(2)13-15-8-16(24(26,27)28)10-17(9-15)25(29,30)31/h4-12H,13H2,1-3H3
InChIKeyWGMLDBIHZUKJDK-UHFFFAOYSA-N
XLogP6.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate (CID 10207712) is methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate is COC(=O)c1cc(-c2ccccc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate?
The InChIKey is WGMLDBIHZUKJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O3/c1-14-6-4-5-7-18(14)19-11-21(23(35)36-3)32-12-20(19)22(34)33(2)13-15-8-16(24(26,27)28)10-17(9-15)25(29,30)31/h4-12H,13H2,1-3H3.
What are the key properties of methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate?
methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 10207712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).