[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone

C18H25ClFN3O — CID 118452301

IUPAC[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
SMILESCC1CN(Cc2cc(F)cc(N)c2Cl)CCN1C(=O)C1CCCC1
InChIInChI=1S/C18H25ClFN3O/c1-12-10-22(11-14-8-15(20)9-16(21)17(14)19)6-7-23(12)18(24)13-4-2-3-5-13/h8-9,12-13H,2-7,10-11,21H2,1H3
InChIKeyJYQBFDXQAIGDMN-UHFFFAOYSA-N
MW353.87 g/mol
LogP3.28
Rot. Bonds3

About [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone

[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone (PubChem CID 118452301) has the molecular formula C18H25ClFN3O and a molecular weight of 353.87 g/mol. Its IUPAC name is [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
PubChem CID118452301
Molecular FormulaC18H25ClFN3O
Molecular Weight353.87 g/mol
Exact Mass353.17
IUPAC Name[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
SMILESCC1CN(Cc2cc(F)cc(N)c2Cl)CCN1C(=O)C1CCCC1
InChIInChI=1S/C18H25ClFN3O/c1-12-10-22(11-14-8-15(20)9-16(21)17(14)19)6-7-23(12)18(24)13-4-2-3-5-13/h8-9,12-13H,2-7,10-11,21H2,1H3
InChIKeyJYQBFDXQAIGDMN-UHFFFAOYSA-N
XLogP3.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-cyclopentylmethanone
CID 126712022
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
1-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclopentane-1-carboxamide
CID 140694772
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one
CID 159483420
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
CID 90204764
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 90209477
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
CID 90204998
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]pyrrolidine-2-carboxamide
CID 90204065
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide
CID 118544593

Frequently Asked Questions

What is the IUPAC name of [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone (CID 118452301) is [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone is CC1CN(Cc2cc(F)cc(N)c2Cl)CCN1C(=O)C1CCCC1.
What is the InChIKey of [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The InChIKey is JYQBFDXQAIGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O/c1-12-10-22(11-14-8-15(20)9-16(21)17(14)19)6-7-23(12)18(24)13-4-2-3-5-13/h8-9,12-13H,2-7,10-11,21H2,1H3.
What are the key properties of [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone has a molecular weight of 353.87 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 118452301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).