[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate

C26H31F3N2O4 — CID 68603891

IUPAC[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCC1(C)CCC(NCCOc2ccc(-c3cccc(NC(=O)COC(=O)C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C26H31F3N2O4/c1-25(2)12-10-20(11-13-25)30-14-15-34-22-8-6-18(7-9-22)19-4-3-5-21(16-19)31-23(32)17-35-24(33)26(27,28)29/h3-9,16,20,30H,10-15,17H2,1-2H3,(H,31,32)
InChIKeyDFRWKUPOAZRRLJ-UHFFFAOYSA-N
MW492.54 g/mol
LogP5.33
Rot. Bonds9

About [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 68603891) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID68603891
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCC1(C)CCC(NCCOc2ccc(-c3cccc(NC(=O)COC(=O)C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C26H31F3N2O4/c1-25(2)12-10-20(11-13-25)30-14-15-34-22-8-6-18(7-9-22)19-4-3-5-21(16-19)31-23(32)17-35-24(33)26(27,28)29/h3-9,16,20,30H,10-15,17H2,1-2H3,(H,31,32)
InChIKeyDFRWKUPOAZRRLJ-UHFFFAOYSA-N
XLogP5.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 129217279
tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
CID 58276241
N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 123442650
3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide
CID 71125468
4-(4-methylphenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933281
2-[(3,3-dimethylcyclopentyl)amino]-N-(3-methylphenyl)acetamide
CID 114546053
2-(4-phenylphenoxy)-N-(3-propan-2-yloxyphenyl)acetamide
CID 17154728
N-cyclohexyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 2194102
3-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629604
N-(3-methylsulfonylphenyl)-2-(4-phenylphenoxy)acetamide
CID 9137794
2-[4-(4-cyanophenyl)phenoxy]-N-(3-fluorophenyl)acetamide
CID 7966651
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9328974

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 68603891) is [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate is CC1(C)CCC(NCCOc2ccc(-c3cccc(NC(=O)COC(=O)C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is DFRWKUPOAZRRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-25(2)12-10-20(11-13-25)30-14-15-34-22-8-6-18(7-9-22)19-4-3-5-21(16-19)31-23(32)17-35-24(33)26(27,28)29/h3-9,16,20,30H,10-15,17H2,1-2H3,(H,31,32).
What are the key properties of [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 492.54 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68603891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).