2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride

C21H26Cl2F3NO5 — CID 90485497

IUPAC2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)C1CCCCC1C(=O)OCC(F)(F)F)c1ccccc1Cl.Cl
InChIInChI=1S/C21H25ClF3NO5.ClH/c1-2-30-18(27)11-17(15-9-5-6-10-16(15)22)26-19(28)13-7-3-4-8-14(13)20(29)31-12-21(23,24)25;/h5-6,9-10,13-14,17H,2-4,7-8,11-12H2,1H3,(H,26,28);1H
InChIKeyYSWSNHMEPSJGOF-UHFFFAOYSA-N
MW500.34 g/mol
LogP4.78
Rot. Bonds8

About 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride

2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 90485497) has the molecular formula C21H26Cl2F3NO5 and a molecular weight of 500.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID90485497
Molecular FormulaC21H26Cl2F3NO5
Molecular Weight500.34 g/mol
Exact Mass499.11
IUPAC Name2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)C1CCCCC1C(=O)OCC(F)(F)F)c1ccccc1Cl.Cl
InChIInChI=1S/C21H25ClF3NO5.ClH/c1-2-30-18(27)11-17(15-9-5-6-10-16(15)22)26-19(28)13-7-3-4-8-14(13)20(29)31-12-21(23,24)25;/h5-6,9-10,13-14,17H,2-4,7-8,11-12H2,1H3,(H,26,28);1H
InChIKeyYSWSNHMEPSJGOF-UHFFFAOYSA-N
XLogP4.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride 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

methyl (3S)-3-(2-chlorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoate
CID 38590811
ethyl (3R)-3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 7045197
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
(3R)-3-(2-chlorophenyl)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124736619
ethyl (3R)-3-(2-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 7298836
(4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate
CID 42584039
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
methyl 3-(2-chlorophenyl)-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
CID 51276559
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
CID 7310535
2,2,2-trifluoroethyl N-[1-(2-chlorophenyl)ethyl]carbamate
CID 65173391

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride (CID 90485497) is 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)CC(NC(=O)C1CCCCC1C(=O)OCC(F)(F)F)c1ccccc1Cl.Cl.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is YSWSNHMEPSJGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3NO5.ClH/c1-2-30-18(27)11-17(15-9-5-6-10-16(15)22)26-19(28)13-7-3-4-8-14(13)20(29)31-12-21(23,24)25;/h5-6,9-10,13-14,17H,2-4,7-8,11-12H2,1H3,(H,26,28);1H.
What are the key properties of 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride?
2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 500.34 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 90485497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).