[4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid

C20H27Cl2FN2O3 — CID 71268437

IUPAC[4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(CCN2CCC(Oc3c(Cl)cc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C20H27Cl2FN2O3/c21-17-11-14(23)12-18(22)19(17)28-16-6-9-25(10-7-16)8-5-13-1-3-15(4-2-13)24-20(26)27/h11-13,15-16,24H,1-10H2,(H,26,27)
InChIKeyYUSHRGNLCYVSCJ-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.19
Rot. Bonds6

About [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid

[4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid (PubChem CID 71268437) has the molecular formula C20H27Cl2FN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid
PubChem CID71268437
Molecular FormulaC20H27Cl2FN2O3
Molecular Weight433.35 g/mol
Exact Mass432.14
IUPAC Name[4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(CCN2CCC(Oc3c(Cl)cc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C20H27Cl2FN2O3/c21-17-11-14(23)12-18(22)19(17)28-16-6-9-25(10-7-16)8-5-13-1-3-15(4-2-13)24-20(26)27/h11-13,15-16,24H,1-10H2,(H,26,27)
InChIKeyYUSHRGNLCYVSCJ-UHFFFAOYSA-N
XLogP5.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid (CID 71268437) is [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid is O=C(O)NC1CCC(CCN2CCC(Oc3c(Cl)cc(F)cc3Cl)CC2)CC1.
What is the InChIKey of [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid?
The InChIKey is YUSHRGNLCYVSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2FN2O3/c21-17-11-14(23)12-18(22)19(17)28-16-6-9-25(10-7-16)8-5-13-1-3-15(4-2-13)24-20(26)27/h11-13,15-16,24H,1-10H2,(H,26,27).
What are the key properties of [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid?
[4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid has a molecular weight of 433.35 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2,6-dichloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 71268437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).