5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine

C26H34FN3O — CID 135370437

IUPAC5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(CC)CC4)cc3F)CC2)nc1
InChIInChI=1S/C26H34FN3O/c1-3-19-5-7-22(8-6-19)23-9-10-25(24(27)15-23)31-18-21-11-13-30(14-12-21)26-28-16-20(4-2)17-29-26/h7,9-10,15-17,19,21H,3-6,8,11-14,18H2,1-2H3
InChIKeyWXIRPXQYMGVLOE-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.07
Rot. Bonds7

About 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine (PubChem CID 135370437) has the molecular formula C26H34FN3O and a molecular weight of 423.58 g/mol. Its IUPAC name is 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
PubChem CID135370437
Molecular FormulaC26H34FN3O
Molecular Weight423.58 g/mol
Exact Mass423.27
IUPAC Name5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(CC)CC4)cc3F)CC2)nc1
InChIInChI=1S/C26H34FN3O/c1-3-19-5-7-22(8-6-19)23-9-10-25(24(27)15-23)31-18-21-11-13-30(14-12-21)26-28-16-20(4-2)17-29-26/h7,9-10,15-17,19,21H,3-6,8,11-14,18H2,1-2H3
InChIKeyWXIRPXQYMGVLOE-UHFFFAOYSA-N
XLogP6.07
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine (CID 135370437) is 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC(COc3ccc(C4=CCC(CC)CC4)cc3F)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine?
The InChIKey is WXIRPXQYMGVLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O/c1-3-19-5-7-22(8-6-19)23-9-10-25(24(27)15-23)31-18-21-11-13-30(14-12-21)26-28-16-20(4-2)17-29-26/h7,9-10,15-17,19,21H,3-6,8,11-14,18H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine has a molecular weight of 423.58 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 135370437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).