2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C19H21ClFN3O2 — CID 110659646

IUPAC2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)c3c(F)cccc3Cl)CC2)c(C)[nH]1
InChIInChI=1S/C19H21ClFN3O2/c1-12-10-14(13(2)22-12)17(25)11-23-6-8-24(9-7-23)19(26)18-15(20)4-3-5-16(18)21/h3-5,10,22H,6-9,11H2,1-2H3
InChIKeyWEGULFAYTDEBPI-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.06
Rot. Bonds4

About 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 110659646) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID110659646
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Name2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)c3c(F)cccc3Cl)CC2)c(C)[nH]1
InChIInChI=1S/C19H21ClFN3O2/c1-12-10-14(13(2)22-12)17(25)11-23-6-8-24(9-7-23)19(26)18-15(20)4-3-5-16(18)21/h3-5,10,22H,6-9,11H2,1-2H3
InChIKeyWEGULFAYTDEBPI-UHFFFAOYSA-N
XLogP3.06
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone with MolForge

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Related Compounds

2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659639
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37405634
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108536557
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659634
(2-chloro-6-fluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930996
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659703
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818429
(2-chloro-6-fluorophenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 36944785
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108536978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 110659646) is 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(C(=O)c3c(F)cccc3Cl)CC2)c(C)[nH]1.
What is the InChIKey of 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is WEGULFAYTDEBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c1-12-10-14(13(2)22-12)17(25)11-23-6-8-24(9-7-23)19(26)18-15(20)4-3-5-16(18)21/h3-5,10,22H,6-9,11H2,1-2H3.
What are the key properties of 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 377.85 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110659646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).