2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone

C22H20F3N3O — CID 167565620

IUPAC2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone
SMILESCn1cnc(-c2cc(C(=O)CC3CC3)ccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H20F3N3O/c1-28-12-20(26-13-28)18-11-15(21(29)10-14-2-3-14)4-9-19(18)27-17-7-5-16(6-8-17)22(23,24)25/h4-9,11-14,27H,2-3,10H2,1H3
InChIKeyJADXTOHGYYNLRV-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.83
Rot. Bonds6

About 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone

2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone (PubChem CID 167565620) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone
PubChem CID167565620
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone
SMILESCn1cnc(-c2cc(C(=O)CC3CC3)ccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H20F3N3O/c1-28-12-20(26-13-28)18-11-15(21(29)10-14-2-3-14)4-9-19(18)27-17-7-5-16(6-8-17)22(23,24)25/h4-9,11-14,27H,2-3,10H2,1H3
InChIKeyJADXTOHGYYNLRV-UHFFFAOYSA-N
XLogP5.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 159363476
1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one
CID 170739668
3-methyl-3-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]pyrrolidine-2,4-dione
CID 174174053
3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138682279
3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138681877
4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 169246488
2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393543
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 163393769
4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline
CID 169246479
N-[2-(1-methylimidazol-4-yl)-4-propan-2-ylsulfonylphenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 163393892
4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393605
N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide
CID 138713728

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone (CID 167565620) is 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone is Cn1cnc(-c2cc(C(=O)CC3CC3)ccc2Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone?
The InChIKey is JADXTOHGYYNLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-28-12-20(26-13-28)18-11-15(21(29)10-14-2-3-14)4-9-19(18)27-17-7-5-16(6-8-17)22(23,24)25/h4-9,11-14,27H,2-3,10H2,1H3.
What are the key properties of 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone?
2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone has a molecular weight of 399.42 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone is sourced from PubChem (CID 167565620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).