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

C31H24F6N2O3 — CID 86584825

IUPACmethyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3C)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)cc1
InChIInChI=1S/C31H24F6N2O3/c1-18-6-4-5-7-24(18)25-15-27(20-8-10-21(11-9-20)29(41)42-3)38-16-26(25)28(40)39(2)17-19-12-22(30(32,33)34)14-23(13-19)31(35,36)37/h4-16H,17H2,1-3H3
InChIKeyKJEAAZPYLPLDIV-UHFFFAOYSA-N
MW586.53 g/mol
LogP7.82
Rot. Bonds6

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

methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate (PubChem CID 86584825) has the molecular formula C31H24F6N2O3 and a molecular weight of 586.53 g/mol. Its IUPAC name is methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate
PubChem CID86584825
Molecular FormulaC31H24F6N2O3
Molecular Weight586.53 g/mol
Exact Mass586.17
IUPAC Namemethyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3C)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)cc1
InChIInChI=1S/C31H24F6N2O3/c1-18-6-4-5-7-24(18)25-15-27(20-8-10-21(11-9-20)29(41)42-3)38-16-26(25)28(40)39(2)17-19-12-22(30(32,33)34)14-23(13-19)31(35,36)37/h4-16H,17H2,1-3H3
InChIKeyKJEAAZPYLPLDIV-UHFFFAOYSA-N
XLogP7.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate?
The IUPAC name of methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate (CID 86584825) is methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccccc3C)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)cc1.
What is the InChIKey of methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate?
The InChIKey is KJEAAZPYLPLDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N2O3/c1-18-6-4-5-7-24(18)25-15-27(20-8-10-21(11-9-20)29(41)42-3)38-16-26(25)28(40)39(2)17-19-12-22(30(32,33)34)14-23(13-19)31(35,36)37/h4-16H,17H2,1-3H3.
What are the key properties of methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate?
methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate has a molecular weight of 586.53 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-(2-methylphenyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 86584825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).