cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate

C20H23F3N2O4 — CID 51874280

IUPACcis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)NCC(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c21-20(22,23)12-24-17(26)11-29-19(28)15-7-3-2-6-14(15)18(27)25-10-9-13-5-1-4-8-16(13)25/h1,4-5,8,14-15H,2-3,6-7,9-12H2,(H,24,26)/t14-,15+/m0/s1
InChIKeyZBBGGXPBQODFGP-LSDHHAIUSA-N
MW412.41 g/mol
LogP2.60
Rot. Bonds5

About cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate

cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate (PubChem CID 51874280) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
PubChem CID51874280
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Namecis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)NCC(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c21-20(22,23)12-24-17(26)11-29-19(28)15-7-3-2-6-14(15)18(27)25-10-9-13-5-1-4-8-16(13)25/h1,4-5,8,14-15H,2-3,6-7,9-12H2,(H,24,26)/t14-,15+/m0/s1
InChIKeyZBBGGXPBQODFGP-LSDHHAIUSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-(2,3-dihydroindole-1-carbonyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 51166570
cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 29434531
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 46814270
trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 2111160
methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate
CID 146095874
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 55478833
2-(2,3-dihydroindole-1-carbonyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 55981073
(2-methoxy-5-nitrophenyl)methyl 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 42983235
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-2-phenyl-2-pyrrolidin-1-ylacetate
CID 95306625
2-(2,3-dihydroindole-1-carbonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 46613887
2-(2,3-dihydroindole-1-carbonyl)-N-[2-(N-methylanilino)ethyl]cyclohexane-1-carboxamide
CID 55533127
cis-(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-(3,5-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 30880312

Frequently Asked Questions

What is the IUPAC name of cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate (CID 51874280) is cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate is O=C(COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)NCC(F)(F)F.
What is the InChIKey of cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The InChIKey is ZBBGGXPBQODFGP-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c21-20(22,23)12-24-17(26)11-29-19(28)15-7-3-2-6-14(15)18(27)25-10-9-13-5-1-4-8-16(13)25/h1,4-5,8,14-15H,2-3,6-7,9-12H2,(H,24,26)/t14-,15+/m0/s1.
What are the key properties of cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 51874280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).