ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone

C26H39F3N2O2 — CID 143495333

IUPACethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
SMILESCC.CC1CCCCC1N1CCC(C(=O)N2CCC(Oc3c(F)cc(F)cc3F)CC2)CC1
InChIInChI=1S/C24H33F3N2O2.C2H6/c1-16-4-2-3-5-22(16)28-10-6-17(7-11-28)24(30)29-12-8-19(9-13-29)31-23-20(26)14-18(25)15-21(23)27;1-2/h14-17,19,22H,2-13H2,1H3;1-2H3
InChIKeyULCYZBADTOXMJQ-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.79
Rot. Bonds4

About ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone

ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone (PubChem CID 143495333) has the molecular formula C26H39F3N2O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Nameethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
PubChem CID143495333
Molecular FormulaC26H39F3N2O2
Molecular Weight468.60 g/mol
Exact Mass468.30
IUPAC Nameethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
SMILESCC.CC1CCCCC1N1CCC(C(=O)N2CCC(Oc3c(F)cc(F)cc3F)CC2)CC1
InChIInChI=1S/C24H33F3N2O2.C2H6/c1-16-4-2-3-5-22(16)28-10-6-17(7-11-28)24(30)29-12-8-19(9-13-29)31-23-20(26)14-18(25)15-21(23)27;1-2/h14-17,19,22H,2-13H2,1H3;1-2H3
InChIKeyULCYZBADTOXMJQ-UHFFFAOYSA-N
XLogP5.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone (CID 143495333) is ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone is CC.CC1CCCCC1N1CCC(C(=O)N2CCC(Oc3c(F)cc(F)cc3F)CC2)CC1.
What is the InChIKey of ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is ULCYZBADTOXMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O2.C2H6/c1-16-4-2-3-5-22(16)28-10-6-17(7-11-28)24(30)29-12-8-19(9-13-29)31-23-20(26)14-18(25)15-21(23)27;1-2/h14-17,19,22H,2-13H2,1H3;1-2H3.
What are the key properties of ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone?
ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 468.60 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 143495333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).