(E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid

C29H36ClF6N3O4 — CID 144911010

IUPAC(E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid
SMILESO=C(O)C1CCCCC1.[H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cccc1C(F)(F)F)C1CCC(C)(C)CC1)=C(\N)C(F)(F)F
InChIInChI=1S/C22H24ClF6N3O2.C7H12O2/c1-20(2)8-6-12(7-9-20)32(19(34)13(10-30)18(31)22(27,28)29)11-16(33)17-14(21(24,25)26)4-3-5-15(17)23;8-7(9)6-4-2-1-3-5-6/h3-5,10,12,30H,6-9,11,31H2,1-2H3;6H,1-5H2,(H,8,9)/b18-13+,30-10+;
InChIKeyOMZMHUVJRFEYIX-OWAKNSGPSA-N
MW640.07 g/mol
LogP7.41
Rot. Bonds7

About (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid

(E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid (PubChem CID 144911010) has the molecular formula C29H36ClF6N3O4 and a molecular weight of 640.07 g/mol. Its IUPAC name is (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid.

Molecular Properties

Compound Name(E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid
PubChem CID144911010
Molecular FormulaC29H36ClF6N3O4
Molecular Weight640.07 g/mol
Exact Mass639.23
IUPAC Name(E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid
SMILESO=C(O)C1CCCCC1.[H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cccc1C(F)(F)F)C1CCC(C)(C)CC1)=C(\N)C(F)(F)F
InChIInChI=1S/C22H24ClF6N3O2.C7H12O2/c1-20(2)8-6-12(7-9-20)32(19(34)13(10-30)18(31)22(27,28)29)11-16(33)17-14(21(24,25)26)4-3-5-15(17)23;8-7(9)6-4-2-1-3-5-6/h3-5,10,12,30H,6-9,11,31H2,1-2H3;6H,1-5H2,(H,8,9)/b18-13+,30-10+;
InChIKeyOMZMHUVJRFEYIX-OWAKNSGPSA-N
XLogP7.41
TPSA124.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.07
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid 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 (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid?
The IUPAC name of (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid (CID 144911010) is (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid.
What is the SMILES notation for (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid?
The canonical SMILES for (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid is O=C(O)C1CCCCC1.[H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cccc1C(F)(F)F)C1CCC(C)(C)CC1)=C(\N)C(F)(F)F.
What is the InChIKey of (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid?
The InChIKey is OMZMHUVJRFEYIX-OWAKNSGPSA-N. The full InChI is InChI=1S/C22H24ClF6N3O2.C7H12O2/c1-20(2)8-6-12(7-9-20)32(19(34)13(10-30)18(31)22(27,28)29)11-16(33)17-14(21(24,25)26)4-3-5-15(17)23;8-7(9)6-4-2-1-3-5-6/h3-5,10,12,30H,6-9,11,31H2,1-2H3;6H,1-5H2,(H,8,9)/b18-13+,30-10+;.
What are the key properties of (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid?
(E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid has a molecular weight of 640.07 g/mol, XLogP of 7.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-2-methanimidoylbut-2-enamide;cyclohexanecarboxylic acid is sourced from PubChem (CID 144911010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).