2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide

C26H32ClFN2O2 — CID 68902837

IUPAC2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide
SMILESNC(=O)c1ccccc1C1CCC(CCN2CCC(Oc3ccc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C26H32ClFN2O2/c27-24-17-20(28)9-10-25(24)32-21-12-15-30(16-13-21)14-11-18-5-7-19(8-6-18)22-3-1-2-4-23(22)26(29)31/h1-4,9-10,17-19,21H,5-8,11-16H2,(H2,29,31)
InChIKeyYQFQIGRAAJJXMI-UHFFFAOYSA-N
MW459.01 g/mol
LogP5.79
Rot. Bonds7

About 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide

2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide (PubChem CID 68902837) has the molecular formula C26H32ClFN2O2 and a molecular weight of 459.01 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide
PubChem CID68902837
Molecular FormulaC26H32ClFN2O2
Molecular Weight459.01 g/mol
Exact Mass458.21
IUPAC Name2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide
SMILESNC(=O)c1ccccc1C1CCC(CCN2CCC(Oc3ccc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C26H32ClFN2O2/c27-24-17-20(28)9-10-25(24)32-21-12-15-30(16-13-21)14-11-18-5-7-19(8-6-18)22-3-1-2-4-23(22)26(29)31/h1-4,9-10,17-19,21H,5-8,11-16H2,(H2,29,31)
InChIKeyYQFQIGRAAJJXMI-UHFFFAOYSA-N
XLogP5.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide?
The IUPAC name of 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide (CID 68902837) is 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide.
What is the SMILES notation for 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide?
The canonical SMILES for 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide is NC(=O)c1ccccc1C1CCC(CCN2CCC(Oc3ccc(F)cc3Cl)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide?
The InChIKey is YQFQIGRAAJJXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O2/c27-24-17-20(28)9-10-25(24)32-21-12-15-30(16-13-21)14-11-18-5-7-19(8-6-18)22-3-1-2-4-23(22)26(29)31/h1-4,9-10,17-19,21H,5-8,11-16H2,(H2,29,31).
What are the key properties of 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide?
2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide has a molecular weight of 459.01 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide is sourced from PubChem (CID 68902837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).