[6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

C21H28F3NO2 — CID 19765439

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C21H28F3NO2/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(26)27-18-11-12-19(25-13-18)21(22,23)24/h11-17H,2-10H2,1H3
InChIKeyVGZZGNMNLSBLCH-UHFFFAOYSA-N
MW383.45 g/mol
LogP6.03
Rot. Bonds4

About [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

[6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 19765439) has the molecular formula C21H28F3NO2 and a molecular weight of 383.45 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID19765439
Molecular FormulaC21H28F3NO2
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C21H28F3NO2/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(26)27-18-11-12-19(25-13-18)21(22,23)24/h11-17H,2-10H2,1H3
InChIKeyVGZZGNMNLSBLCH-UHFFFAOYSA-N
XLogP6.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (CID 19765439) is [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is CCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is VGZZGNMNLSBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO2/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(26)27-18-11-12-19(25-13-18)21(22,23)24/h11-17H,2-10H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
[6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19765439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).