2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide

C19H13Cl2F4N3O — CID 164616005

IUPAC2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
SMILESO=C(Cc1ccc(F)c(Cl)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C19H13Cl2F4N3O/c20-12-2-1-3-13(8-12)28-14(9-17(27-28)19(23,24)25)10-26-18(29)7-11-4-5-16(22)15(21)6-11/h1-6,8-9H,7,10H2,(H,26,29)
InChIKeyYSYJLTKGECRQCM-UHFFFAOYSA-N
MW446.23 g/mol
LogP5.20
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide

2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide (PubChem CID 164616005) has the molecular formula C19H13Cl2F4N3O and a molecular weight of 446.23 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
PubChem CID164616005
Molecular FormulaC19H13Cl2F4N3O
Molecular Weight446.23 g/mol
Exact Mass445.04
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
SMILESO=C(Cc1ccc(F)c(Cl)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C19H13Cl2F4N3O/c20-12-2-1-3-13(8-12)28-14(9-17(27-28)19(23,24)25)10-26-18(29)7-11-4-5-16(22)15(21)6-11/h1-6,8-9H,7,10H2,(H,26,29)
InChIKeyYSYJLTKGECRQCM-UHFFFAOYSA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.23
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide (CID 164616005) is 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide is O=C(Cc1ccc(F)c(Cl)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide?
The InChIKey is YSYJLTKGECRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F4N3O/c20-12-2-1-3-13(8-12)28-14(9-17(27-28)19(23,24)25)10-26-18(29)7-11-4-5-16(22)15(21)6-11/h1-6,8-9H,7,10H2,(H,26,29).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide?
2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide has a molecular weight of 446.23 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide is sourced from PubChem (CID 164616005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).