3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide

C20H16ClF3N2O2 — CID 91630559

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)NCc1cccnc1-c1ccco1
InChIInChI=1S/C20H16ClF3N2O2/c21-16-7-5-13(11-15(16)20(22,23)24)6-8-18(27)26-12-14-3-1-9-25-19(14)17-4-2-10-28-17/h1-5,7,9-11H,6,8,12H2,(H,26,27)
InChIKeyHHYGUWGDYMMLCB-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.26
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide (PubChem CID 91630559) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide
PubChem CID91630559
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)NCc1cccnc1-c1ccco1
InChIInChI=1S/C20H16ClF3N2O2/c21-16-7-5-13(11-15(16)20(22,23)24)6-8-18(27)26-12-14-3-1-9-25-19(14)17-4-2-10-28-17/h1-5,7,9-11H,6,8,12H2,(H,26,27)
InChIKeyHHYGUWGDYMMLCB-UHFFFAOYSA-N
XLogP5.26
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Furan-2-carboxamide deriv., 12
CID 44236898
(3-Chloro-4-fluorophenyl)-(4-fluoro-4-{[(6-furan-2-yl-pyridin-2-yl-methyl)amino]methyl}-piperidin-1-yl)methanone
CID 10647006
(3,4-Dichlorophenyl)-[4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10765698
2-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 57948490
[5-(4-Chloro-phenyl)-furan-2-ylmethyl]-pyridin-2-ylmethyl-amine
CID 6462907
(3,4-Dichlorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10718870
5-(Furan-2-yl)-1,6-naphthyridin-2(1H)-one
CID 13560740
2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 45110413
5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 1071266
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide
CID 1488141
Pyridine-2-carboxylic acid [cyclohexylcarbamoyl-(2-fluoro-phenyl)-methyl]-furan-2-ylmethyl-amide
CID 3205967
N-Cyclohexyl-2-(4-fluorophenyl)-2-[N-(furan-2-ylmethyl)-1-pyridin-2-ylformamido]acetamide
CID 3206071

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide (CID 91630559) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide is O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)NCc1cccnc1-c1ccco1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide?
The InChIKey is HHYGUWGDYMMLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c21-16-7-5-13(11-15(16)20(22,23)24)6-8-18(27)26-12-14-3-1-9-25-19(14)17-4-2-10-28-17/h1-5,7,9-11H,6,8,12H2,(H,26,27).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide has a molecular weight of 408.81 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[2-(furan-2-yl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 91630559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).