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

C22H30F3NO2 — CID 19765596

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C22H30F3NO2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(27)28-19-12-13-20(26-14-19)22(23,24)25/h12-18H,2-11H2,1H3
InChIKeyIDAZSNGYLCNGNL-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.42
Rot. Bonds5

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

[6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 19765596) has the molecular formula C22H30F3NO2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID19765596
Molecular FormulaC22H30F3NO2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C22H30F3NO2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(27)28-19-12-13-20(26-14-19)22(23,24)25/h12-18H,2-11H2,1H3
InChIKeyIDAZSNGYLCNGNL-UHFFFAOYSA-N
XLogP6.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.42
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-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 19765596) is [6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is IDAZSNGYLCNGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(27)28-19-12-13-20(26-14-19)22(23,24)25/h12-18H,2-11H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[6-(trifluoromethyl)-3-pyridinyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 6.42, 5 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-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19765596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).