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

C24H34F3NO2 — CID 19765428

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C24H34F3NO2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(29)30-21-14-15-22(28-16-21)24(25,26)27/h14-20H,2-13H2,1H3
InChIKeyBFVQFCUJUAWHGC-UHFFFAOYSA-N
MW425.54 g/mol
LogP7.20
Rot. Bonds7

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

[6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 19765428) has the molecular formula C24H34F3NO2 and a molecular weight of 425.54 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID19765428
Molecular FormulaC24H34F3NO2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C24H34F3NO2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(29)30-21-14-15-22(28-16-21)24(25,26)27/h14-20H,2-13H2,1H3
InChIKeyBFVQFCUJUAWHGC-UHFFFAOYSA-N
XLogP7.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 19765428) is [6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is BFVQFCUJUAWHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3NO2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(29)30-21-14-15-22(28-16-21)24(25,26)27/h14-20H,2-13H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[6-(trifluoromethyl)-3-pyridinyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 7.20, 7 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-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19765428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).