2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide

C24H34FN3O3 — CID 69272132

IUPAC2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide
SMILESCOCC(C(N)=O)C1CCC(CCN2CCC(Oc3ccc(F)cc3C#N)CC2)CC1
InChIInChI=1S/C24H34FN3O3/c1-30-16-22(24(27)29)18-4-2-17(3-5-18)8-11-28-12-9-21(10-13-28)31-23-7-6-20(25)14-19(23)15-26/h6-7,14,17-18,21-22H,2-5,8-13,16H2,1H3,(H2,27,29)
InChIKeyNHTGOJIUISSEMK-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.48
Rot. Bonds9

About 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide

2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide (PubChem CID 69272132) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide.

Molecular Properties

Compound Name2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide
PubChem CID69272132
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC Name2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide
SMILESCOCC(C(N)=O)C1CCC(CCN2CCC(Oc3ccc(F)cc3C#N)CC2)CC1
InChIInChI=1S/C24H34FN3O3/c1-30-16-22(24(27)29)18-4-2-17(3-5-18)8-11-28-12-9-21(10-13-28)31-23-7-6-20(25)14-19(23)15-26/h6-7,14,17-18,21-22H,2-5,8-13,16H2,1H3,(H2,27,29)
InChIKeyNHTGOJIUISSEMK-UHFFFAOYSA-N
XLogP3.48
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide?
The IUPAC name of 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide (CID 69272132) is 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide.
What is the SMILES notation for 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide?
The canonical SMILES for 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide is COCC(C(N)=O)C1CCC(CCN2CCC(Oc3ccc(F)cc3C#N)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide?
The InChIKey is NHTGOJIUISSEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-30-16-22(24(27)29)18-4-2-17(3-5-18)8-11-28-12-9-21(10-13-28)31-23-7-6-20(25)14-19(23)15-26/h6-7,14,17-18,21-22H,2-5,8-13,16H2,1H3,(H2,27,29).
What are the key properties of 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide?
2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide has a molecular weight of 431.55 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-cyano-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide is sourced from PubChem (CID 69272132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).