N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide

C20H15ClF5N3O — CID 164613259

IUPACN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1c(F)cccc1F
InChIInChI=1S/C20H15ClF5N3O/c1-11(18-15(22)6-3-7-16(18)23)19(30)27-10-14-9-17(20(24,25)26)28-29(14)13-5-2-4-12(21)8-13/h2-9,11H,10H2,1H3,(H,27,30)
InChIKeyDAIGRCVJHXKEBR-UHFFFAOYSA-N
MW443.80 g/mol
LogP5.24
Rot. Bonds5

About N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide

N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide (PubChem CID 164613259) has the molecular formula C20H15ClF5N3O and a molecular weight of 443.80 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide
PubChem CID164613259
Molecular FormulaC20H15ClF5N3O
Molecular Weight443.80 g/mol
Exact Mass443.08
IUPAC NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1c(F)cccc1F
InChIInChI=1S/C20H15ClF5N3O/c1-11(18-15(22)6-3-7-16(18)23)19(30)27-10-14-9-17(20(24,25)26)28-29(14)13-5-2-4-12(21)8-13/h2-9,11H,10H2,1H3,(H,27,30)
InChIKeyDAIGRCVJHXKEBR-UHFFFAOYSA-N
XLogP5.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.80
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide?
The IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide (CID 164613259) is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1c(F)cccc1F.
What is the InChIKey of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide?
The InChIKey is DAIGRCVJHXKEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF5N3O/c1-11(18-15(22)6-3-7-16(18)23)19(30)27-10-14-9-17(20(24,25)26)28-29(14)13-5-2-4-12(21)8-13/h2-9,11H,10H2,1H3,(H,27,30).
What are the key properties of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide?
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide has a molecular weight of 443.80 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 164613259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).