2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide

C18H12Cl2F3N3O — CID 68771305

IUPAC2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide
SMILESCn1cc(NC(=O)c2cc(F)ccc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1
InChIInChI=1S/C18H12Cl2F3N3O/c1-26-8-15(16(25-26)17(22)23)24-18(27)12-7-10(21)3-4-11(12)9-2-5-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)
InChIKeyKPEGFPWRQTVBAI-UHFFFAOYSA-N
MW414.21 g/mol
LogP5.72
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide

2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide (PubChem CID 68771305) has the molecular formula C18H12Cl2F3N3O and a molecular weight of 414.21 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide
PubChem CID68771305
Molecular FormulaC18H12Cl2F3N3O
Molecular Weight414.21 g/mol
Exact Mass413.03
IUPAC Name2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide
SMILESCn1cc(NC(=O)c2cc(F)ccc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1
InChIInChI=1S/C18H12Cl2F3N3O/c1-26-8-15(16(25-26)17(22)23)24-18(27)12-7-10(21)3-4-11(12)9-2-5-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)
InChIKeyKPEGFPWRQTVBAI-UHFFFAOYSA-N
XLogP5.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide (CID 68771305) is 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide is Cn1cc(NC(=O)c2cc(F)ccc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide?
The InChIKey is KPEGFPWRQTVBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O/c1-26-8-15(16(25-26)17(22)23)24-18(27)12-7-10(21)3-4-11(12)9-2-5-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide?
2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide has a molecular weight of 414.21 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-fluorobenzamide is sourced from PubChem (CID 68771305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).