5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine

C24H37F3N2O — CID 23190519

IUPAC5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C24H37F3N2O/c1-2-3-4-5-6-15-30-22-13-11-19(12-14-22)18-7-9-20(10-8-18)21-16-28-23(29-17-21)24(25,26)27/h16-20,22H,2-15H2,1H3
InChIKeyNDCHICQRFFOVRL-UHFFFAOYSA-N
MW426.57 g/mol
LogP7.32
Rot. Bonds9

About 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine

5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 23190519) has the molecular formula C24H37F3N2O and a molecular weight of 426.57 g/mol. Its IUPAC name is 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
PubChem CID23190519
Molecular FormulaC24H37F3N2O
Molecular Weight426.57 g/mol
Exact Mass426.29
IUPAC Name5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C24H37F3N2O/c1-2-3-4-5-6-15-30-22-13-11-19(12-14-22)18-7-9-20(10-8-18)21-16-28-23(29-17-21)24(25,26)27/h16-20,22H,2-15H2,1H3
InChIKeyNDCHICQRFFOVRL-UHFFFAOYSA-N
XLogP7.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 57.32
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 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (CID 23190519) is 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is CCCCCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is NDCHICQRFFOVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N2O/c1-2-3-4-5-6-15-30-22-13-11-19(12-14-22)18-7-9-20(10-8-18)21-16-28-23(29-17-21)24(25,26)27/h16-20,22H,2-15H2,1H3.
What are the key properties of 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 426.57 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-heptoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 23190519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).