(3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride

C18H24Cl2FN3O2 — CID 119756470

IUPAC(3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C18H23ClFN3O2.ClH/c19-16-11-13(20)4-5-15(16)18(25)23-8-6-22(7-9-23)17(24)12-2-1-3-14(21)10-12;/h4-5,11-12,14H,1-3,6-10,21H2;1H
InChIKeyWCMMSWYHSQKANV-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.70
Rot. Bonds2

About (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride

(3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119756470) has the molecular formula C18H24Cl2FN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119756470
Molecular FormulaC18H24Cl2FN3O2
Molecular Weight404.31 g/mol
Exact Mass403.12
IUPAC Name(3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C18H23ClFN3O2.ClH/c19-16-11-13(20)4-5-15(16)18(25)23-8-6-22(7-9-23)17(24)12-2-1-3-14(21)10-12;/h4-5,11-12,14H,1-3,6-10,21H2;1H
InChIKeyWCMMSWYHSQKANV-UHFFFAOYSA-N
XLogP2.70
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminocyclohexyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710030
(3-aminocyclopentyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710026
[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51329356
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888902
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120790445
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119465102
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119307828
(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
[(1R,3S)-3-aminocyclohexyl]-(4-fluoropiperidin-1-yl)methanone;hydrochloride
CID 154910496
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-4-fluorophenyl)methanone
CID 120820405

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 119756470) is (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is Cl.NC1CCCC(C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)C1.
What is the InChIKey of (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is WCMMSWYHSQKANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O2.ClH/c19-16-11-13(20)4-5-15(16)18(25)23-8-6-22(7-9-23)17(24)12-2-1-3-14(21)10-12;/h4-5,11-12,14H,1-3,6-10,21H2;1H.
What are the key properties of (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
(3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 404.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119756470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).