trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate

C18H19F4NO4 — CID 94402595

IUPACtrans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)c(F)c1
InChIInChI=1S/C18H19F4NO4/c1-10(24)23-11-6-7-13(15(19)8-11)16(25)9-27-17(26)12-4-2-3-5-14(12)18(20,21)22/h6-8,12,14H,2-5,9H2,1H3,(H,23,24)/t12-,14-/m1/s1
InChIKeyZKIGIUVRDBOOBG-TZMCWYRMSA-N
MW389.35 g/mol
LogP3.88
Rot. Bonds5

About trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate

trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 94402595) has the molecular formula C18H19F4NO4 and a molecular weight of 389.35 g/mol. Its IUPAC name is trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID94402595
Molecular FormulaC18H19F4NO4
Molecular Weight389.35 g/mol
Exact Mass389.13
IUPAC Nametrans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)c(F)c1
InChIInChI=1S/C18H19F4NO4/c1-10(24)23-11-6-7-13(15(19)8-11)16(25)9-27-17(26)12-4-2-3-5-14(12)18(20,21)22/h6-8,12,14H,2-5,9H2,1H3,(H,23,24)/t12-,14-/m1/s1
InChIKeyZKIGIUVRDBOOBG-TZMCWYRMSA-N
XLogP3.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate 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

N-(3-acetamido-4-fluorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 87002288
[2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 71887796
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8653025
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9460457
[2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50985764
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949061
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 46819418
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 46805567
[2-(4-acetamidophenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30322407
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 17421913
2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119178941

Frequently Asked Questions

What is the IUPAC name of trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate (CID 94402595) is trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate is CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)c(F)c1.
What is the InChIKey of trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is ZKIGIUVRDBOOBG-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H19F4NO4/c1-10(24)23-11-6-7-13(15(19)8-11)16(25)9-27-17(26)12-4-2-3-5-14(12)18(20,21)22/h6-8,12,14H,2-5,9H2,1H3,(H,23,24)/t12-,14-/m1/s1.
What are the key properties of trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate?
trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 389.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 94402595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).