5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide

C21H23ClFN3O5 — CID 59205015

IUPAC5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide
SMILESCOCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCNC(=O)C2)c(F)c1
InChIInChI=1S/C21H23ClFN3O5/c1-29-8-9-30-13-31-19-5-2-14(22)10-16(19)21(28)25-15-3-4-18(17(23)11-15)26-7-6-24-20(27)12-26/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyFMMPLFXNVVFTCO-UHFFFAOYSA-N
MW451.88 g/mol
LogP2.67
Rot. Bonds9

About 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide

5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide (PubChem CID 59205015) has the molecular formula C21H23ClFN3O5 and a molecular weight of 451.88 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide
PubChem CID59205015
Molecular FormulaC21H23ClFN3O5
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide
SMILESCOCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCNC(=O)C2)c(F)c1
InChIInChI=1S/C21H23ClFN3O5/c1-29-8-9-30-13-31-19-5-2-14(22)10-16(19)21(28)25-15-3-4-18(17(23)11-15)26-7-6-24-20(27)12-26/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyFMMPLFXNVVFTCO-UHFFFAOYSA-N
XLogP2.67
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate
CID 59205025
ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate
CID 59205009
tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 59204925
4-(4-chloro-2-fluorophenyl)piperazin-2-one
CID 156503488
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide
CID 60509898
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate
CID 59204998
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 1007459
5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55763398

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide?
The IUPAC name of 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide (CID 59205015) is 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide.
What is the SMILES notation for 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide is COCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCNC(=O)C2)c(F)c1.
What is the InChIKey of 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide?
The InChIKey is FMMPLFXNVVFTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5/c1-29-8-9-30-13-31-19-5-2-14(22)10-16(19)21(28)25-15-3-4-18(17(23)11-15)26-7-6-24-20(27)12-26/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide?
5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide has a molecular weight of 451.88 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide is sourced from PubChem (CID 59205015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).