trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate

C22H27F3N2O3 — CID 1266819

IUPACtrans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc2[nH]c(C)c(CCNC(=O)[C@@H]3CCCC[C@H]3C(=O)OCC(F)(F)F)c2c1
InChIInChI=1S/C22H27F3N2O3/c1-13-7-8-19-18(11-13)15(14(2)27-19)9-10-26-20(28)16-5-3-4-6-17(16)21(29)30-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28)/t16-,17-/m1/s1
InChIKeyOHOKVVUGDQTARO-IAGOWNOFSA-N
MW424.46 g/mol
LogP4.36
Rot. Bonds6

About trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate

trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 1266819) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID1266819
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Nametrans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc2[nH]c(C)c(CCNC(=O)[C@@H]3CCCC[C@H]3C(=O)OCC(F)(F)F)c2c1
InChIInChI=1S/C22H27F3N2O3/c1-13-7-8-19-18(11-13)15(14(2)27-19)9-10-26-20(28)16-5-3-4-6-17(16)21(29)30-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28)/t16-,17-/m1/s1
InChIKeyOHOKVVUGDQTARO-IAGOWNOFSA-N
XLogP4.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate (CID 1266819) is trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate is Cc1ccc2[nH]c(C)c(CCNC(=O)[C@@H]3CCCC[C@H]3C(=O)OCC(F)(F)F)c2c1.
What is the InChIKey of trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is OHOKVVUGDQTARO-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-13-7-8-19-18(11-13)15(14(2)27-19)9-10-26-20(28)16-5-3-4-6-17(16)21(29)30-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28)/t16-,17-/m1/s1.
What are the key properties of trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate?
trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 1266819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).