(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

C17H25Cl3FN3O — CID 119853344

IUPAC(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)CCCC1
InChIInChI=1S/C17H23ClFN3O.2ClH/c18-15-11-14(19)4-3-13(15)12-21-7-9-22(10-8-21)16(23)17(20)5-1-2-6-17;;/h3-4,11H,1-2,5-10,12,20H2;2*1H
InChIKeyDPRCHVVGNOYGGT-UHFFFAOYSA-N
MW412.76 g/mol
LogP3.24
Rot. Bonds3

About (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119853344) has the molecular formula C17H25Cl3FN3O and a molecular weight of 412.76 g/mol. Its IUPAC name is (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119853344
Molecular FormulaC17H25Cl3FN3O
Molecular Weight412.76 g/mol
Exact Mass411.10
IUPAC Name(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)CCCC1
InChIInChI=1S/C17H23ClFN3O.2ClH/c18-15-11-14(19)4-3-13(15)12-21-7-9-22(10-8-21)16(23)17(20)5-1-2-6-17;;/h3-4,11H,1-2,5-10,12,20H2;2*1H
InChIKeyDPRCHVVGNOYGGT-UHFFFAOYSA-N
XLogP3.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119307828
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
1-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119884065
(1-aminocyclohexyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 119831345
(1-aminocyclopentyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 119832653
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
(3-aminopyrazin-2-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 39009137
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119853322
1-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 86779775
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 119853344) is (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.NC1(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)CCCC1.
What is the InChIKey of (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is DPRCHVVGNOYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O.2ClH/c18-15-11-14(19)4-3-13(15)12-21-7-9-22(10-8-21)16(23)17(20)5-1-2-6-17;;/h3-4,11H,1-2,5-10,12,20H2;2*1H.
What are the key properties of (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 412.76 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119853344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).