N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide

C30H21F6N3O2 — CID 23502813

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(Oc2cccc(C#N)c2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H21F6N3O2/c1-18-6-3-4-9-24(18)25-14-27(41-23-8-5-7-19(12-23)15-37)38-16-26(25)28(40)39(2)17-20-10-21(29(31,32)33)13-22(11-20)30(34,35)36/h3-14,16H,17H2,1-2H3
InChIKeyJRYKOLVRWQDQTL-UHFFFAOYSA-N
MW569.51 g/mol
LogP8.03
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (PubChem CID 23502813) has the molecular formula C30H21F6N3O2 and a molecular weight of 569.51 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
PubChem CID23502813
Molecular FormulaC30H21F6N3O2
Molecular Weight569.51 g/mol
Exact Mass569.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(Oc2cccc(C#N)c2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H21F6N3O2/c1-18-6-3-4-9-24(18)25-14-27(41-23-8-5-7-19(12-23)15-37)38-16-26(25)28(40)39(2)17-20-10-21(29(31,32)33)13-22(11-20)30(34,35)36/h3-14,16H,17H2,1-2H3
InChIKeyJRYKOLVRWQDQTL-UHFFFAOYSA-N
XLogP8.03
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (CID 23502813) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is Cc1ccccc1-c1cc(Oc2cccc(C#N)c2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The InChIKey is JRYKOLVRWQDQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F6N3O2/c1-18-6-3-4-9-24(18)25-14-27(41-23-8-5-7-19(12-23)15-37)38-16-26(25)28(40)39(2)17-20-10-21(29(31,32)33)13-22(11-20)30(34,35)36/h3-14,16H,17H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide has a molecular weight of 569.51 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-cyanophenoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 23502813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).