[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C20H21ClFN3O4 — CID 18225321

IUPAC[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C20H21ClFN3O4/c1-13(26)14-9-18(23-10-14)20(28)29-12-19(27)25-7-5-24(6-8-25)11-15-16(21)3-2-4-17(15)22/h2-4,9-10,23H,5-8,11-12H2,1H3
InChIKeyNTEWFMOADGYVSU-UHFFFAOYSA-N
MW421.86 g/mol
LogP2.51
Rot. Bonds6

About [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 18225321) has the molecular formula C20H21ClFN3O4 and a molecular weight of 421.86 g/mol. Its IUPAC name is [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID18225321
Molecular FormulaC20H21ClFN3O4
Molecular Weight421.86 g/mol
Exact Mass421.12
IUPAC Name[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C20H21ClFN3O4/c1-13(26)14-9-18(23-10-14)20(28)29-12-19(27)25-7-5-24(6-8-25)11-15-16(21)3-2-4-17(15)22/h2-4,9-10,23H,5-8,11-12H2,1H3
InChIKeyNTEWFMOADGYVSU-UHFFFAOYSA-N
XLogP2.51
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385397
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 25355230
methyl 1-[2-(4-acetyl-1H-pyrrole-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 9385700
2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 48672601
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 18208594
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 55733558
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514863
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55591824

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 18225321) is [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1.
What is the InChIKey of [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is NTEWFMOADGYVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4/c1-13(26)14-9-18(23-10-14)20(28)29-12-19(27)25-7-5-24(6-8-25)11-15-16(21)3-2-4-17(15)22/h2-4,9-10,23H,5-8,11-12H2,1H3.
What are the key properties of [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 421.86 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18225321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).