(E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide

C20H22ClF4N3O2 — CID 163508328

IUPAC(E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide
SMILES[H]/N=C/C(C(=O)N(CC(O)c1c(C)cc(F)cc1Cl)CC1(C)CC1)=C(\N=C)C(F)(F)F
InChIInChI=1S/C20H22ClF4N3O2/c1-11-6-12(22)7-14(21)16(11)15(29)9-28(10-19(2)4-5-19)18(30)13(8-26)17(27-3)20(23,24)25/h6-8,15,26,29H,3-5,9-10H2,1-2H3/b17-13+,26-8+
InChIKeyDAMZSMRAUFMOLN-RRIODNOISA-N
MW447.86 g/mol
LogP4.62
Rot. Bonds8

About (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide

(E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide (PubChem CID 163508328) has the molecular formula C20H22ClF4N3O2 and a molecular weight of 447.86 g/mol. Its IUPAC name is (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide
PubChem CID163508328
Molecular FormulaC20H22ClF4N3O2
Molecular Weight447.86 g/mol
Exact Mass447.13
IUPAC Name(E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide
SMILES[H]/N=C/C(C(=O)N(CC(O)c1c(C)cc(F)cc1Cl)CC1(C)CC1)=C(\N=C)C(F)(F)F
InChIInChI=1S/C20H22ClF4N3O2/c1-11-6-12(22)7-14(21)16(11)15(29)9-28(10-19(2)4-5-19)18(30)13(8-26)17(27-3)20(23,24)25/h6-8,15,26,29H,3-5,9-10H2,1-2H3/b17-13+,26-8+
InChIKeyDAMZSMRAUFMOLN-RRIODNOISA-N
XLogP4.62
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

[4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium
CID 123400757
ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate
CID 147817824
4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 123632005
[1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium
CID 123254061
1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea
CID 54465726
4-amino-4-(4-fluoro-2,6-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 106879109
2-cyclobutyl-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106879534
butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene
CID 171620164
1-(3-chloro-5-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 117329375
(2,6-dichlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanol
CID 106879443
2-chloro-1-(2-chloro-4-fluoro-6-methylphenyl)ethanone
CID 130951493
(1S)-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106880220

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide?
The IUPAC name of (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide (CID 163508328) is (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide?
The canonical SMILES for (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide is [H]/N=C/C(C(=O)N(CC(O)c1c(C)cc(F)cc1Cl)CC1(C)CC1)=C(\N=C)C(F)(F)F.
What is the InChIKey of (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide?
The InChIKey is DAMZSMRAUFMOLN-RRIODNOISA-N. The full InChI is InChI=1S/C20H22ClF4N3O2/c1-11-6-12(22)7-14(21)16(11)15(29)9-28(10-19(2)4-5-19)18(30)13(8-26)17(27-3)20(23,24)25/h6-8,15,26,29H,3-5,9-10H2,1-2H3/b17-13+,26-8+.
What are the key properties of (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide?
(E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide has a molecular weight of 447.86 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide is sourced from PubChem (CID 163508328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).