2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide

C27H27Cl2F6N3O — CID 162596269

IUPAC2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide
SMILESCC1CCC(/N=C(/C(=CN)C(=O)N(Cc2cc(F)cc(F)c2)C[C@H](F)c2c(Cl)cccc2Cl)C(F)(F)F)CC1
InChIInChI=1S/C27H27Cl2F6N3O/c1-15-5-7-19(8-6-15)37-25(27(33,34)35)20(12-36)26(39)38(13-16-9-17(30)11-18(31)10-16)14-23(32)24-21(28)3-2-4-22(24)29/h2-4,9-12,15,19,23H,5-8,13-14,36H2,1H3/b20-12?,37-25-/t15?,19?,23-/m0/s1
InChIKeyCOYFXLZUULEVSK-GGIIZIEKSA-N
MW594.43 g/mol
LogP7.74
Rot. Bonds8

About 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide

2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide (PubChem CID 162596269) has the molecular formula C27H27Cl2F6N3O and a molecular weight of 594.43 g/mol. Its IUPAC name is 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide.

Molecular Properties

Compound Name2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide
PubChem CID162596269
Molecular FormulaC27H27Cl2F6N3O
Molecular Weight594.43 g/mol
Exact Mass593.14
IUPAC Name2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide
SMILESCC1CCC(/N=C(/C(=CN)C(=O)N(Cc2cc(F)cc(F)c2)C[C@H](F)c2c(Cl)cccc2Cl)C(F)(F)F)CC1
InChIInChI=1S/C27H27Cl2F6N3O/c1-15-5-7-19(8-6-15)37-25(27(33,34)35)20(12-36)26(39)38(13-16-9-17(30)11-18(31)10-16)14-23(32)24-21(28)3-2-4-22(24)29/h2-4,9-12,15,19,23H,5-8,13-14,36H2,1H3/b20-12?,37-25-/t15?,19?,23-/m0/s1
InChIKeyCOYFXLZUULEVSK-GGIIZIEKSA-N
XLogP7.74
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide with MolForge

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Related Compounds

4-[[4-amino-3-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]cyclohexane-1-carboxylic acid
CID 162569876
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
3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide
CID 158528811
1-fluoro-3-[4-(4-methylcyclohexyl)butyl]benzene
CID 54167085
2-(3-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 78786047
3-[ethyl-[(3-fluorophenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103550301
ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 118383738
2-amino-N-ethyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 55036056
[(2-chloro-6-fluorophenyl)-(4-methylcyclohexyl)methyl]hydrazine
CID 105311747
1-(2-chloro-6-fluorophenyl)-3-(3,5-difluorophenyl)propan-2-one
CID 61496497
4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118392246
trans-(1S,2S)-2-amino-N-ethyl-N-[(3-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 97033071

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide?
The IUPAC name of 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide (CID 162596269) is 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide.
What is the SMILES notation for 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide?
The canonical SMILES for 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide is CC1CCC(/N=C(/C(=CN)C(=O)N(Cc2cc(F)cc(F)c2)C[C@H](F)c2c(Cl)cccc2Cl)C(F)(F)F)CC1.
What is the InChIKey of 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide?
The InChIKey is COYFXLZUULEVSK-GGIIZIEKSA-N. The full InChI is InChI=1S/C27H27Cl2F6N3O/c1-15-5-7-19(8-6-15)37-25(27(33,34)35)20(12-36)26(39)38(13-16-9-17(30)11-18(31)10-16)14-23(32)24-21(28)3-2-4-22(24)29/h2-4,9-12,15,19,23H,5-8,13-14,36H2,1H3/b20-12?,37-25-/t15?,19?,23-/m0/s1.
What are the key properties of 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide?
2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide has a molecular weight of 594.43 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide is sourced from PubChem (CID 162596269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).