(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C16H21ClFN3O — CID 120996493

IUPAC(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(N3CCNCC3)C2)c(Cl)cc1F
InChIInChI=1S/C16H21ClFN3O/c1-11-8-13(14(17)9-15(11)18)16(22)21-5-2-12(10-21)20-6-3-19-4-7-20/h8-9,12,19H,2-7,10H2,1H3
InChIKeyLPPXEYMCKRITHA-UHFFFAOYSA-N
MW325.81 g/mol
LogP1.91
Rot. Bonds2

About (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120996493) has the molecular formula C16H21ClFN3O and a molecular weight of 325.81 g/mol. Its IUPAC name is (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120996493
Molecular FormulaC16H21ClFN3O
Molecular Weight325.81 g/mol
Exact Mass325.14
IUPAC Name(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(N3CCNCC3)C2)c(Cl)cc1F
InChIInChI=1S/C16H21ClFN3O/c1-11-8-13(14(17)9-15(11)18)16(22)21-5-2-12(10-21)20-6-3-19-4-7-20/h8-9,12,19H,2-7,10H2,1H3
InChIKeyLPPXEYMCKRITHA-UHFFFAOYSA-N
XLogP1.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
(4-chloro-2-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995650
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997706
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(5-chloro-2-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 82883104
(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997159
(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997656
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995131
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995130
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120996493) is (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is Cc1cc(C(=O)N2CCC(N3CCNCC3)C2)c(Cl)cc1F.
What is the InChIKey of (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is LPPXEYMCKRITHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O/c1-11-8-13(14(17)9-15(11)18)16(22)21-5-2-12(10-21)20-6-3-19-4-7-20/h8-9,12,19H,2-7,10H2,1H3.
What are the key properties of (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 325.81 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120996493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).