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

C23H32F3NO2 — CID 19765728

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C23H32F3NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22(28)29-20-13-14-21(27-15-20)23(24,25)26/h13-19H,2-12H2,1H3
InChIKeyFIWWYVBDPCMUBD-UHFFFAOYSA-N
MW411.51 g/mol
LogP6.81
Rot. Bonds6

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

[6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 19765728) has the molecular formula C23H32F3NO2 and a molecular weight of 411.51 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID19765728
Molecular FormulaC23H32F3NO2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C23H32F3NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22(28)29-20-13-14-21(27-15-20)23(24,25)26/h13-19H,2-12H2,1H3
InChIKeyFIWWYVBDPCMUBD-UHFFFAOYSA-N
XLogP6.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(trifluoromethyl)-3-pyridinyl] 4-propylcyclohexane-1-carboxylate
CID 19765795
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate
CID 57141422
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868902
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(6-fluoro-3-pyridinyl) 4-propylcyclohexane-1-carboxylate
CID 19765611
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (CID 19765728) is [6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is FIWWYVBDPCMUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22(28)29-20-13-14-21(27-15-20)23(24,25)26/h13-19H,2-12H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
[6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 6.81, 6 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-butylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19765728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).