2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide

C21H16ClF3N2O — CID 90113020

IUPAC2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16ClF3N2O/c22-17-3-1-2-16(12-17)18-9-15(10-19(27-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(26)28/h1-7,9-10,12H,8,11H2,(H2,26,28)
InChIKeyAQEDEWDJOBJVJE-UHFFFAOYSA-N
MW404.82 g/mol
LogP5.04
Rot. Bonds5

About 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide

2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide (PubChem CID 90113020) has the molecular formula C21H16ClF3N2O and a molecular weight of 404.82 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide
PubChem CID90113020
Molecular FormulaC21H16ClF3N2O
Molecular Weight404.82 g/mol
Exact Mass404.09
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16ClF3N2O/c22-17-3-1-2-16(12-17)18-9-15(10-19(27-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(26)28/h1-7,9-10,12H,8,11H2,(H2,26,28)
InChIKeyAQEDEWDJOBJVJE-UHFFFAOYSA-N
XLogP5.04
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.82
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 90111638
CID 90111638
CID 138490227
CID 138490227
CID 389012
CID 389012
CID 11428847
CID 11428847
CID 11648035
CID 11648035
CID 74220906
CID 74220906
CID 90110531
CID 90110531
CID 90338526
CID 90338526
CID 90338579
CID 90338579
CID 118037253
CID 118037253
CID 118037440
CID 118037440
CID 164617715
CID 164617715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide (CID 90113020) is 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide is NC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide?
The InChIKey is AQEDEWDJOBJVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O/c22-17-3-1-2-16(12-17)18-9-15(10-19(27-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(26)28/h1-7,9-10,12H,8,11H2,(H2,26,28).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide?
2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide has a molecular weight of 404.82 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetamide is sourced from PubChem (CID 90113020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).