cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate

C28H31F3N2O4 — CID 40850874

IUPACcis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
SMILESCc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)[C@H]1CCCC[C@H]1C(=O)OCC(F)(F)F
InChIInChI=1S/C28H31F3N2O4/c1-18-21(24-15-20(11-12-25(24)33-18)36-16-19-7-3-2-4-8-19)13-14-32-26(34)22-9-5-6-10-23(22)27(35)37-17-28(29,30)31/h2-4,7-8,11-12,15,22-23,33H,5-6,9-10,13-14,16-17H2,1H3,(H,32,34)/t22-,23+/m0/s1
InChIKeyFKNOVOHFSNGYLP-XZOQPEGZSA-N
MW516.56 g/mol
LogP5.63
Rot. Bonds9

About cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate

cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 40850874) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID40850874
Molecular FormulaC28H31F3N2O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Namecis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
SMILESCc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)[C@H]1CCCC[C@H]1C(=O)OCC(F)(F)F
InChIInChI=1S/C28H31F3N2O4/c1-18-21(24-15-20(11-12-25(24)33-18)36-16-19-7-3-2-4-8-19)13-14-32-26(34)22-9-5-6-10-23(22)27(35)37-17-28(29,30)31/h2-4,7-8,11-12,15,22-23,33H,5-6,9-10,13-14,16-17H2,1H3,(H,32,34)/t22-,23+/m0/s1
InChIKeyFKNOVOHFSNGYLP-XZOQPEGZSA-N
XLogP5.63
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate (CID 40850874) is cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate is Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)[C@H]1CCCC[C@H]1C(=O)OCC(F)(F)F.
What is the InChIKey of cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is FKNOVOHFSNGYLP-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-18-21(24-15-20(11-12-25(24)33-18)36-16-19-7-3-2-4-8-19)13-14-32-26(34)22-9-5-6-10-23(22)27(35)37-17-28(29,30)31/h2-4,7-8,11-12,15,22-23,33H,5-6,9-10,13-14,16-17H2,1H3,(H,32,34)/t22-,23+/m0/s1.
What are the key properties of cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate?
cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 516.56 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 40850874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).