5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide

C22H22F4N2O3 — CID 162546392

IUPAC5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide
SMILESO=C(/N=C/CC1CCOCC1)c1ccc(COCc2ccc(C(F)(F)F)cc2F)cn1
InChIInChI=1S/C22H22F4N2O3/c23-19-11-18(22(24,25)26)3-2-17(19)14-31-13-16-1-4-20(28-12-16)21(29)27-8-5-15-6-9-30-10-7-15/h1-4,8,11-12,15H,5-7,9-10,13-14H2/b27-8+
InChIKeyFBDKGKNVPDKXQG-FLUNURKVSA-N
MW438.42 g/mol
LogP4.98
Rot. Bonds7

About 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide

5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide (PubChem CID 162546392) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide
PubChem CID162546392
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide
SMILESO=C(/N=C/CC1CCOCC1)c1ccc(COCc2ccc(C(F)(F)F)cc2F)cn1
InChIInChI=1S/C22H22F4N2O3/c23-19-11-18(22(24,25)26)3-2-17(19)14-31-13-16-1-4-20(28-12-16)21(29)27-8-5-15-6-9-30-10-7-15/h1-4,8,11-12,15H,5-7,9-10,13-14H2/b27-8+
InChIKeyFBDKGKNVPDKXQG-FLUNURKVSA-N
XLogP4.98
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-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 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide?
The IUPAC name of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide (CID 162546392) is 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide?
The canonical SMILES for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide is O=C(/N=C/CC1CCOCC1)c1ccc(COCc2ccc(C(F)(F)F)cc2F)cn1.
What is the InChIKey of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide?
The InChIKey is FBDKGKNVPDKXQG-FLUNURKVSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c23-19-11-18(22(24,25)26)3-2-17(19)14-31-13-16-1-4-20(28-12-16)21(29)27-8-5-15-6-9-30-10-7-15/h1-4,8,11-12,15H,5-7,9-10,13-14H2/b27-8+.
What are the key properties of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide?
5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-N-[2-(oxan-4-yl)ethylidene]pyridine-2-carboxamide is sourced from PubChem (CID 162546392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).