[4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate

C26H33F5O4 — CID 20615152

IUPAC[4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCC1CCC(C2COC(c3cc(F)c(C4CCC(OC(=O)C(F)(F)F)CC4)c(F)c3)OC2)CC1
InChIInChI=1S/C26H33F5O4/c1-2-15-3-5-16(6-4-15)19-13-33-24(34-14-19)18-11-21(27)23(22(28)12-18)17-7-9-20(10-8-17)35-25(32)26(29,30)31/h11-12,15-17,19-20,24H,2-10,13-14H2,1H3
InChIKeyVIXQEUJRAGINEY-UHFFFAOYSA-N
MW504.54 g/mol
LogP6.97
Rot. Bonds5

About [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate

[4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 20615152) has the molecular formula C26H33F5O4 and a molecular weight of 504.54 g/mol. Its IUPAC name is [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID20615152
Molecular FormulaC26H33F5O4
Molecular Weight504.54 g/mol
Exact Mass504.23
IUPAC Name[4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCC1CCC(C2COC(c3cc(F)c(C4CCC(OC(=O)C(F)(F)F)CC4)c(F)c3)OC2)CC1
InChIInChI=1S/C26H33F5O4/c1-2-15-3-5-16(6-4-15)19-13-33-24(34-14-19)18-11-21(27)23(22(28)12-18)17-7-9-20(10-8-17)35-25(32)26(29,30)31/h11-12,15-17,19-20,24H,2-10,13-14H2,1H3
InChIKeyVIXQEUJRAGINEY-UHFFFAOYSA-N
XLogP6.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate (CID 20615152) is [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate is CCC1CCC(C2COC(c3cc(F)c(C4CCC(OC(=O)C(F)(F)F)CC4)c(F)c3)OC2)CC1.
What is the InChIKey of [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is VIXQEUJRAGINEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F5O4/c1-2-15-3-5-16(6-4-15)19-13-33-24(34-14-19)18-11-21(27)23(22(28)12-18)17-7-9-20(10-8-17)35-25(32)26(29,30)31/h11-12,15-17,19-20,24H,2-10,13-14H2,1H3.
What are the key properties of [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate?
[4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 504.54 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).