(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone

C17H17ClFN3O — CID 110853109

IUPAC(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1F)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H17ClFN3O/c18-16-15(19)14(6-7-20-16)17(23)22-10-8-21(9-11-22)12-13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyZSFFKGNIZNVYPF-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.83
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone

(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone (PubChem CID 110853109) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone
PubChem CID110853109
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1F)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H17ClFN3O/c18-16-15(19)14(6-7-20-16)17(23)22-10-8-21(9-11-22)12-13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyZSFFKGNIZNVYPF-UHFFFAOYSA-N
XLogP2.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
(4-benzylpiperazin-1-yl)-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 84574439
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
(2,3-difluoro-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 105380406
(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 21105184
(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone
CID 16925732
(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
CID 110853051
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone (CID 110853109) is (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1F)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone?
The InChIKey is ZSFFKGNIZNVYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c18-16-15(19)14(6-7-20-16)17(23)22-10-8-21(9-11-22)12-13-4-2-1-3-5-13/h1-7H,8-12H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone?
(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone has a molecular weight of 333.79 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 110853109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).