3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one

C18H26ClFN4O — CID 120982448

IUPAC3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCN1CCN(Cc2ccc(F)cc2Cl)CC1)N1CCNCC1
InChIInChI=1S/C18H26ClFN4O/c19-17-13-16(20)2-1-15(17)14-23-11-9-22(10-12-23)6-3-18(25)24-7-4-21-5-8-24/h1-2,13,21H,3-12,14H2
InChIKeyBFQIVHDUHFXCND-UHFFFAOYSA-N
MW368.88 g/mol
LogP1.42
Rot. Bonds5

About 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one

3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 120982448) has the molecular formula C18H26ClFN4O and a molecular weight of 368.88 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
PubChem CID120982448
Molecular FormulaC18H26ClFN4O
Molecular Weight368.88 g/mol
Exact Mass368.18
IUPAC Name3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCN1CCN(Cc2ccc(F)cc2Cl)CC1)N1CCNCC1
InChIInChI=1S/C18H26ClFN4O/c19-17-13-16(20)2-1-15(17)14-23-11-9-22(10-12-23)6-3-18(25)24-7-4-21-5-8-24/h1-2,13,21H,3-12,14H2
InChIKeyBFQIVHDUHFXCND-UHFFFAOYSA-N
XLogP1.42
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one 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

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560262
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980718
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982286
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562037
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119853322
1-[1-[(2-chloro-4-fluorophenyl)methyl]azetidin-3-yl]piperazine
CID 66195617
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55713045
1-[(2-chloro-4-fluorophenyl)methyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 86795518

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one (CID 120982448) is 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one is O=C(CCN1CCN(Cc2ccc(F)cc2Cl)CC1)N1CCNCC1.
What is the InChIKey of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is BFQIVHDUHFXCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN4O/c19-17-13-16(20)2-1-15(17)14-23-11-9-22(10-12-23)6-3-18(25)24-7-4-21-5-8-24/h1-2,13,21H,3-12,14H2.
What are the key properties of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one?
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 368.88 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120982448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).