ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C23H28F3NO3 — CID 42591640

IUPACethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C23H28F3NO3/c1-2-30-21(29)22(16-18-10-6-7-11-19(18)23(24,25)26)12-14-27(15-13-22)20(28)17-8-4-3-5-9-17/h3-4,6-7,10-11,17H,2,5,8-9,12-16H2,1H3/t17-/m0/s1
InChIKeyGNAYZABSEDKGIR-KRWDZBQOSA-N
MW423.48 g/mol
LogP4.78
Rot. Bonds5

About ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42591640) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42591640
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Nameethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C23H28F3NO3/c1-2-30-21(29)22(16-18-10-6-7-11-19(18)23(24,25)26)12-14-27(15-13-22)20(28)17-8-4-3-5-9-17/h3-4,6-7,10-11,17H,2,5,8-9,12-16H2,1H3/t17-/m0/s1
InChIKeyGNAYZABSEDKGIR-KRWDZBQOSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42591640) is ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)[C@H]2CC=CCC2)CC1.
What is the InChIKey of ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is GNAYZABSEDKGIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-2-30-21(29)22(16-18-10-6-7-11-19(18)23(24,25)26)12-14-27(15-13-22)20(28)17-8-4-3-5-9-17/h3-4,6-7,10-11,17H,2,5,8-9,12-16H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 423.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42591640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).