N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide

C22H20F4N4O2 — CID 60537249

IUPACN-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
SMILESCC(C#N)(NC(=O)CNc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C22H20F4N4O2/c1-21(12-27,14-4-5-14)30-19(31)11-28-18-9-8-16(10-17(18)22(24,25)26)29-20(32)13-2-6-15(23)7-3-13/h2-3,6-10,14,28H,4-5,11H2,1H3,(H,29,32)(H,30,31)
InChIKeyCSHYSXLHOMHGFP-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.32
Rot. Bonds7

About N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide

N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide (PubChem CID 60537249) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
PubChem CID60537249
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC NameN-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
SMILESCC(C#N)(NC(=O)CNc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C22H20F4N4O2/c1-21(12-27,14-4-5-14)30-19(31)11-28-18-9-8-16(10-17(18)22(24,25)26)29-20(32)13-2-6-15(23)7-3-13/h2-3,6-10,14,28H,4-5,11H2,1H3,(H,29,32)(H,30,31)
InChIKeyCSHYSXLHOMHGFP-UHFFFAOYSA-N
XLogP4.32
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-(1-cyano-1-cyclopropylethyl)-2-[4-fluoro-3-(trifluoromethyl)anilino]acetamide
CID 51095929
2-(2-acetyl-5-fluoroanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 86788068
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 51862267
methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate
CID 94630899
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,4-dimethylanilino)acetamide
CID 37473194
2-[[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 8004820
2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 94630869
N-(1-cyano-1-cyclopropylethyl)-2-(3,5-dichloroanilino)acetamide
CID 47109692
3-cyano-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55699331
2-(3-chloro-2-fluoroanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47123731
N-(1-cyano-1-cyclopropylethyl)-2-(2,5-dichloroanilino)acetamide
CID 43015950
2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide (CID 60537249) is N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide is CC(C#N)(NC(=O)CNc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F)C1CC1.
What is the InChIKey of N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The InChIKey is CSHYSXLHOMHGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c1-21(12-27,14-4-5-14)30-19(31)11-28-18-9-8-16(10-17(18)22(24,25)26)29-20(32)13-2-6-15(23)7-3-13/h2-3,6-10,14,28H,4-5,11H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide?
N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide has a molecular weight of 448.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 60537249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).