[2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate

C18H22F4N2O3 — CID 71883254

IUPAC[2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NC2CCCCC2C(F)(F)F)cc1F
InChIInChI=1S/C18H22F4N2O3/c1-24(2)15-8-7-11(9-13(15)19)17(26)27-10-16(25)23-14-6-4-3-5-12(14)18(20,21)22/h7-9,12,14H,3-6,10H2,1-2H3,(H,23,25)
InChIKeyXNSCDXUBTLPZGP-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.29
Rot. Bonds5

About [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate

[2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate (PubChem CID 71883254) has the molecular formula C18H22F4N2O3 and a molecular weight of 390.38 g/mol. Its IUPAC name is [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate
PubChem CID71883254
Molecular FormulaC18H22F4N2O3
Molecular Weight390.38 g/mol
Exact Mass390.16
IUPAC Name[2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NC2CCCCC2C(F)(F)F)cc1F
InChIInChI=1S/C18H22F4N2O3/c1-24(2)15-8-7-11(9-13(15)19)17(26)27-10-16(25)23-14-6-4-3-5-12(14)18(20,21)22/h7-9,12,14H,3-6,10H2,1-2H3,(H,23,25)
InChIKeyXNSCDXUBTLPZGP-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650413
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62680450
[2-(cyclohexylamino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522935
4-amino-3-fluoro-N-[2-(trifluoromethyl)cyclohexyl]benzamide
CID 63188254
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650566
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660736

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate?
The IUPAC name of [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate (CID 71883254) is [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate is CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCC2C(F)(F)F)cc1F.
What is the InChIKey of [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate?
The InChIKey is XNSCDXUBTLPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N2O3/c1-24(2)15-8-7-11(9-13(15)19)17(26)27-10-16(25)23-14-6-4-3-5-12(14)18(20,21)22/h7-9,12,14H,3-6,10H2,1-2H3,(H,23,25).
What are the key properties of [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate?
[2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate has a molecular weight of 390.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl] 4-(dimethylamino)-3-fluorobenzoate is sourced from PubChem (CID 71883254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).