N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide

C18H11F6N3O — CID 90806011

IUPACN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide
SMILESCn1cc(N(C=O)c2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C18H11F6N3O/c1-26-8-15(17(25-26)18(22,23)24)27(9-28)14-5-3-2-4-11(14)10-6-12(19)16(21)13(20)7-10/h2-9H,1H3
InChIKeyMCHGLSWPSXWRKO-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.82
Rot. Bonds4

About N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide

N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide (PubChem CID 90806011) has the molecular formula C18H11F6N3O and a molecular weight of 399.29 g/mol. Its IUPAC name is N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide.

Molecular Properties

Compound NameN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide
PubChem CID90806011
Molecular FormulaC18H11F6N3O
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC NameN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide
SMILESCn1cc(N(C=O)c2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C18H11F6N3O/c1-26-8-15(17(25-26)18(22,23)24)27(9-28)14-5-3-2-4-11(14)10-6-12(19)16(21)13(20)7-10/h2-9H,1H3
InChIKeyMCHGLSWPSXWRKO-UHFFFAOYSA-N
XLogP4.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide?
The IUPAC name of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide (CID 90806011) is N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide.
What is the SMILES notation for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide?
The canonical SMILES for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide is Cn1cc(N(C=O)c2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)(F)F)n1.
What is the InChIKey of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide?
The InChIKey is MCHGLSWPSXWRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c1-26-8-15(17(25-26)18(22,23)24)27(9-28)14-5-3-2-4-11(14)10-6-12(19)16(21)13(20)7-10/h2-9H,1H3.
What are the key properties of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide?
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide has a molecular weight of 399.29 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide is sourced from PubChem (CID 90806011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).