N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide

C20H18F3N3O3 — CID 55710958

IUPACN-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C20H18F3N3O3/c1-13-4-2-3-5-16(13)19(28)25-9-8-18(27)26-15-6-7-17(14(10-15)11-24)29-12-20(21,22)23/h2-7,10H,8-9,12H2,1H3,(H,25,28)(H,26,27)
InChIKeyMGUPNIJGCXQWLE-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.57
Rot. Bonds7

About N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide

N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide (PubChem CID 55710958) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide
PubChem CID55710958
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC NameN-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C20H18F3N3O3/c1-13-4-2-3-5-16(13)19(28)25-9-8-18(27)26-15-6-7-17(14(10-15)11-24)29-12-20(21,22)23/h2-7,10H,8-9,12H2,1H3,(H,25,28)(H,26,27)
InChIKeyMGUPNIJGCXQWLE-UHFFFAOYSA-N
XLogP3.57
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55710835
N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide
CID 26921450
N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55710601
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]quinoline-2-carboxamide
CID 55711742
methyl 4-[3-[(2-methylbenzoyl)amino]propanoylamino]benzoate
CID 26688492
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
2-methyl-N-[3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]benzamide
CID 26017533
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55710724
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46529788

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide (CID 55710958) is N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1.
What is the InChIKey of N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide?
The InChIKey is MGUPNIJGCXQWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-13-4-2-3-5-16(13)19(28)25-9-8-18(27)26-15-6-7-17(14(10-15)11-24)29-12-20(21,22)23/h2-7,10H,8-9,12H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide?
N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide has a molecular weight of 405.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 55710958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).