N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide

C18H11Cl2F4N3O — CID 90972789

IUPACN-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
SMILESCn1cc(N(C=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)n1
InChIInChI=1S/C18H11Cl2F4N3O/c1-26-8-16(17(25-26)18(22,23)24)27(9-28)15-5-3-11(21)7-12(15)10-2-4-13(19)14(20)6-10/h2-9H,1H3
InChIKeyMWWMORPLHDFSRT-UHFFFAOYSA-N
MW432.20 g/mol
LogP5.85
Rot. Bonds4

About N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide

N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide (PubChem CID 90972789) has the molecular formula C18H11Cl2F4N3O and a molecular weight of 432.20 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
PubChem CID90972789
Molecular FormulaC18H11Cl2F4N3O
Molecular Weight432.20 g/mol
Exact Mass431.02
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
SMILESCn1cc(N(C=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)n1
InChIInChI=1S/C18H11Cl2F4N3O/c1-26-8-16(17(25-26)18(22,23)24)27(9-28)15-5-3-11(21)7-12(15)10-2-4-13(19)14(20)6-10/h2-9H,1H3
InChIKeyMWWMORPLHDFSRT-UHFFFAOYSA-N
XLogP5.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.20
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide (CID 90972789) is N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide is Cn1cc(N(C=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide?
The InChIKey is MWWMORPLHDFSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F4N3O/c1-26-8-16(17(25-26)18(22,23)24)27(9-28)15-5-3-11(21)7-12(15)10-2-4-13(19)14(20)6-10/h2-9H,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide?
N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide has a molecular weight of 432.20 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide is sourced from PubChem (CID 90972789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).