2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide

C22H22F5N3O3 — CID 70222838

IUPAC2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESCOCCCOc1ccc(Cn2ccc(NC(=O)C3C(F)=CC=CC3F)n2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F5N3O3/c1-32-10-3-11-33-15-7-6-14(16(12-15)22(25,26)27)13-30-9-8-19(29-30)28-21(31)20-17(23)4-2-5-18(20)24/h2,4-9,12,17,20H,3,10-11,13H2,1H3,(H,28,29,31)
InChIKeyTUMVTUGXFDNGMG-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.68
Rot. Bonds9

About 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide

2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 70222838) has the molecular formula C22H22F5N3O3 and a molecular weight of 471.43 g/mol. Its IUPAC name is 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID70222838
Molecular FormulaC22H22F5N3O3
Molecular Weight471.43 g/mol
Exact Mass471.16
IUPAC Name2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESCOCCCOc1ccc(Cn2ccc(NC(=O)C3C(F)=CC=CC3F)n2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F5N3O3/c1-32-10-3-11-33-15-7-6-14(16(12-15)22(25,26)27)13-30-9-8-19(29-30)28-21(31)20-17(23)4-2-5-18(20)24/h2,4-9,12,17,20H,3,10-11,13H2,1H3,(H,28,29,31)
InChIKeyTUMVTUGXFDNGMG-UHFFFAOYSA-N
XLogP4.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide (CID 70222838) is 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide is COCCCOc1ccc(Cn2ccc(NC(=O)C3C(F)=CC=CC3F)n2)c(C(F)(F)F)c1.
What is the InChIKey of 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is TUMVTUGXFDNGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O3/c1-32-10-3-11-33-15-7-6-14(16(12-15)22(25,26)27)13-30-9-8-19(29-30)28-21(31)20-17(23)4-2-5-18(20)24/h2,4-9,12,17,20H,3,10-11,13H2,1H3,(H,28,29,31).
What are the key properties of 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide?
2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 471.43 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 70222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).