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

C22H33F3N2O — CID 23190458

IUPAC5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C22H33F3N2O/c1-2-3-4-13-28-20-11-9-17(10-12-20)16-5-7-18(8-6-16)19-14-26-21(27-15-19)22(23,24)25/h14-18,20H,2-13H2,1H3
InChIKeyYGWGEZGDBXDEGV-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.53
Rot. Bonds7

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

5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 23190458) has the molecular formula C22H33F3N2O and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
PubChem CID23190458
Molecular FormulaC22H33F3N2O
Molecular Weight398.51 g/mol
Exact Mass398.25
IUPAC Name5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C22H33F3N2O/c1-2-3-4-13-28-20-11-9-17(10-12-20)16-5-7-18(8-6-16)19-14-26-21(27-15-19)22(23,24)25/h14-18,20H,2-13H2,1H3
InChIKeyYGWGEZGDBXDEGV-UHFFFAOYSA-N
XLogP6.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.53
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-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (CID 23190458) is 5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is CCCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is YGWGEZGDBXDEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O/c1-2-3-4-13-28-20-11-9-17(10-12-20)16-5-7-18(8-6-16)19-14-26-21(27-15-19)22(23,24)25/h14-18,20H,2-13H2,1H3.
What are the key properties of 5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 398.51 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-pentoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 23190458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).