1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone

C21H30ClFN2O — CID 155757724

IUPAC1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C21H30ClFN2O/c1-15(26)25-12-9-19(10-13-25)24-11-8-16-2-4-17(5-3-16)20-7-6-18(23)14-21(20)22/h6-7,14,16-17,19,24H,2-5,8-13H2,1H3
InChIKeyXZCUIQFMCGOHSM-UHFFFAOYSA-N
MW380.94 g/mol
LogP4.74
Rot. Bonds5

About 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone

1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone (PubChem CID 155757724) has the molecular formula C21H30ClFN2O and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone
PubChem CID155757724
Molecular FormulaC21H30ClFN2O
Molecular Weight380.94 g/mol
Exact Mass380.20
IUPAC Name1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C21H30ClFN2O/c1-15(26)25-12-9-19(10-13-25)24-11-8-16-2-4-17(5-3-16)20-7-6-18(23)14-21(20)22/h6-7,14,16-17,19,24H,2-5,8-13H2,1H3
InChIKeyXZCUIQFMCGOHSM-UHFFFAOYSA-N
XLogP4.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone (CID 155757724) is 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone?
The InChIKey is XZCUIQFMCGOHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O/c1-15(26)25-12-9-19(10-13-25)24-11-8-16-2-4-17(5-3-16)20-7-6-18(23)14-21(20)22/h6-7,14,16-17,19,24H,2-5,8-13H2,1H3.
What are the key properties of 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone?
1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone has a molecular weight of 380.94 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 155757724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).