N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide

C22H23ClF2N2O2 — CID 55594328

IUPACN-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCC(c1ccc(Cl)cc1)N(C(=O)CCCNC(=O)c1ccc(F)cc1F)C1CC1
InChIInChI=1S/C22H23ClF2N2O2/c1-14(15-4-6-16(23)7-5-15)27(18-9-10-18)21(28)3-2-12-26-22(29)19-11-8-17(24)13-20(19)25/h4-8,11,13-14,18H,2-3,9-10,12H2,1H3,(H,26,29)
InChIKeyPDHGYYLDMOXRID-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.88
Rot. Bonds8

About N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 55594328) has the molecular formula C22H23ClF2N2O2 and a molecular weight of 420.89 g/mol. Its IUPAC name is N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID55594328
Molecular FormulaC22H23ClF2N2O2
Molecular Weight420.89 g/mol
Exact Mass420.14
IUPAC NameN-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCC(c1ccc(Cl)cc1)N(C(=O)CCCNC(=O)c1ccc(F)cc1F)C1CC1
InChIInChI=1S/C22H23ClF2N2O2/c1-14(15-4-6-16(23)7-5-15)27(18-9-10-18)21(28)3-2-12-26-22(29)19-11-8-17(24)13-20(19)25/h4-8,11,13-14,18H,2-3,9-10,12H2,1H3,(H,26,29)
InChIKeyPDHGYYLDMOXRID-UHFFFAOYSA-N
XLogP4.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-[4-[methyl-[1-(4-methylphenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 134054376
2,4-difluoro-N-[4-[methyl-(4-methylcyclohexyl)amino]-4-oxobutyl]benzamide
CID 32917114
N-[3-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-3-oxopropyl]furan-2-carboxamide
CID 55593629
N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55540424
2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699
2,4-difluoro-N-[4-[2-hydroxyethyl(methyl)amino]-4-oxobutyl]benzamide
CID 110886148
2,4-difluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-4-oxobutyl]benzamide
CID 24625565
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
2,4-difluoro-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51192745
N-[4-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-oxobutyl]-2,4-difluorobenzamide
CID 41483998
N-[3-[1-(4-chlorophenyl)propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51317758
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide (CID 55594328) is N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide is CC(c1ccc(Cl)cc1)N(C(=O)CCCNC(=O)c1ccc(F)cc1F)C1CC1.
What is the InChIKey of N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is PDHGYYLDMOXRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O2/c1-14(15-4-6-16(23)7-5-15)27(18-9-10-18)21(28)3-2-12-26-22(29)19-11-8-17(24)13-20(19)25/h4-8,11,13-14,18H,2-3,9-10,12H2,1H3,(H,26,29).
What are the key properties of N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 420.89 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55594328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).