2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide

C23H20ClF3N2O2 — CID 157036898

IUPAC2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
SMILESCc1ccc(CCNC(=O)c2cc(Cl)ncc2Oc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C23H20ClF3N2O2/c1-14-6-7-16(15(2)10-14)8-9-28-22(30)19-12-21(24)29-13-20(19)31-18-5-3-4-17(11-18)23(25,26)27/h3-7,10-13H,8-9H2,1-2H3,(H,28,30)
InChIKeyZJNVREJUPGUPPW-UHFFFAOYSA-N
MW448.87 g/mol
LogP6.14
Rot. Bonds6

About 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide

2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide (PubChem CID 157036898) has the molecular formula C23H20ClF3N2O2 and a molecular weight of 448.87 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
PubChem CID157036898
Molecular FormulaC23H20ClF3N2O2
Molecular Weight448.87 g/mol
Exact Mass448.12
IUPAC Name2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
SMILESCc1ccc(CCNC(=O)c2cc(Cl)ncc2Oc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C23H20ClF3N2O2/c1-14-6-7-16(15(2)10-14)8-9-28-22(30)19-12-21(24)29-13-20(19)31-18-5-3-4-17(11-18)23(25,26)27/h3-7,10-13H,8-9H2,1-2H3,(H,28,30)
InChIKeyZJNVREJUPGUPPW-UHFFFAOYSA-N
XLogP6.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.87
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide
CID 166859356
3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 58853567
2-chloro-5-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)ethyl]-3-methylpyridine-4-carboxamide
CID 157036920
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9049975
N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide
CID 162357631
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
CID 58853811
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
methyl N-[2-(2,4-dimethylphenyl)ethyl]carbamate
CID 110787753
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2,4-dimethylphenyl)ethyl]acetamide
CID 67337764
2-chloro-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-5-(3-methoxyphenoxy)pyridine-4-carboxamide
CID 171612315
N-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 46652635
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide (CID 157036898) is 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide is Cc1ccc(CCNC(=O)c2cc(Cl)ncc2Oc2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide?
The InChIKey is ZJNVREJUPGUPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O2/c1-14-6-7-16(15(2)10-14)8-9-28-22(30)19-12-21(24)29-13-20(19)31-18-5-3-4-17(11-18)23(25,26)27/h3-7,10-13H,8-9H2,1-2H3,(H,28,30).
What are the key properties of 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide?
2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide has a molecular weight of 448.87 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide is sourced from PubChem (CID 157036898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).