(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone

C17H23ClFN3O — CID 174193797

IUPAC(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone
SMILESCC1(F)CCN(C(=O)c2ccc(N3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C17H23ClFN3O/c1-17(19)4-8-22(9-5-17)16(23)13-2-3-15(14(18)12-13)21-10-6-20-7-11-21/h2-3,12,20H,4-11H2,1H3
InChIKeyPBPRLZHVHLIAPJ-UHFFFAOYSA-N
MW339.84 g/mol
LogP2.71
Rot. Bonds2

About (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone

(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone (PubChem CID 174193797) has the molecular formula C17H23ClFN3O and a molecular weight of 339.84 g/mol. Its IUPAC name is (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone
PubChem CID174193797
Molecular FormulaC17H23ClFN3O
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC Name(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone
SMILESCC1(F)CCN(C(=O)c2ccc(N3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C17H23ClFN3O/c1-17(19)4-8-22(9-5-17)16(23)13-2-3-15(14(18)12-13)21-10-6-20-7-11-21/h2-3,12,20H,4-11H2,1H3
InChIKeyPBPRLZHVHLIAPJ-UHFFFAOYSA-N
XLogP2.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(1-methylcyclopropyl)-4-piperazin-1-ylbenzamide
CID 135187431
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride
CID 66777061
(3-fluoro-4-piperazin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 59295895
(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone
CID 82554254
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 103222128
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone (CID 174193797) is (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone is CC1(F)CCN(C(=O)c2ccc(N3CCNCC3)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone?
The InChIKey is PBPRLZHVHLIAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O/c1-17(19)4-8-22(9-5-17)16(23)13-2-3-15(14(18)12-13)21-10-6-20-7-11-21/h2-3,12,20H,4-11H2,1H3.
What are the key properties of (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone?
(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone has a molecular weight of 339.84 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 174193797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).