1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride

C18H26Cl2FN3O2 — CID 119836968

IUPAC1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3(N)CCCC3)CC2)c(F)c1.Cl.Cl
InChIInChI=1S/C18H24FN3O2.2ClH/c1-13(23)14-4-5-16(15(19)12-14)21-8-10-22(11-9-21)17(24)18(20)6-2-3-7-18;;/h4-5,12H,2-3,6-11,20H2,1H3;2*1H
InChIKeyYXKVRAAWPNRQLP-UHFFFAOYSA-N
MW406.33 g/mol
LogP2.79
Rot. Bonds3

About 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride

1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride (PubChem CID 119836968) has the molecular formula C18H26Cl2FN3O2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
PubChem CID119836968
Molecular FormulaC18H26Cl2FN3O2
Molecular Weight406.33 g/mol
Exact Mass405.14
IUPAC Name1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3(N)CCCC3)CC2)c(F)c1.Cl.Cl
InChIInChI=1S/C18H24FN3O2.2ClH/c1-13(23)14-4-5-16(15(19)12-14)21-8-10-22(11-9-21)17(24)18(20)6-2-3-7-18;;/h4-5,12H,2-3,6-11,20H2,1H3;2*1H
InChIKeyYXKVRAAWPNRQLP-UHFFFAOYSA-N
XLogP2.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-aminocyclohexyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 39058439
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978
(1-aminocyclobutyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 81179571
(1-aminocyclopentyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 119888907
1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836988
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 55467929
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-bromo-6-fluorobenzamide
CID 133440629

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride (CID 119836968) is 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride is CC(=O)c1ccc(N2CCN(C(=O)C3(N)CCCC3)CC2)c(F)c1.Cl.Cl.
What is the InChIKey of 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride?
The InChIKey is YXKVRAAWPNRQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.2ClH/c1-13(23)14-4-5-16(15(19)12-14)21-8-10-22(11-9-21)17(24)18(20)6-2-3-7-18;;/h4-5,12H,2-3,6-11,20H2,1H3;2*1H.
What are the key properties of 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride?
1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride has a molecular weight of 406.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride is sourced from PubChem (CID 119836968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).