[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride

C17H22Cl2FN3O3 — CID 120790445

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)O1
InChIInChI=1S/C17H21ClFN3O3.ClH/c18-14-9-11(19)1-3-13(14)16(23)21-5-7-22(8-6-21)17(24)15-4-2-12(10-20)25-15;/h1,3,9,12,15H,2,4-8,10,20H2;1H/t12-,15+;/m1./s1
InChIKeyODHDYBPCBNAGFZ-YLCXCWDSSA-N
MW406.29 g/mol
LogP1.69
Rot. Bonds3

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120790445) has the molecular formula C17H22Cl2FN3O3 and a molecular weight of 406.29 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120790445
Molecular FormulaC17H22Cl2FN3O3
Molecular Weight406.29 g/mol
Exact Mass405.10
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)O1
InChIInChI=1S/C17H21ClFN3O3.ClH/c18-14-9-11(19)1-3-13(14)16(23)21-5-7-22(8-6-21)17(24)15-4-2-12(10-20)25-15;/h1,3,9,12,15H,2,4-8,10,20H2;1H/t12-,15+;/m1./s1
InChIKeyODHDYBPCBNAGFZ-YLCXCWDSSA-N
XLogP1.69
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120798360
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120786231
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788310
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119465102
(3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119756470
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120790270
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791565
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797091
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 120791566
1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 120788435

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 120790445) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is ODHDYBPCBNAGFZ-YLCXCWDSSA-N. The full InChI is InChI=1S/C17H21ClFN3O3.ClH/c18-14-9-11(19)1-3-13(14)16(23)21-5-7-22(8-6-21)17(24)15-4-2-12(10-20)25-15;/h1,3,9,12,15H,2,4-8,10,20H2;1H/t12-,15+;/m1./s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 406.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120790445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).