4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide

C20H20ClF2N3O3 — CID 55501712

IUPAC4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
SMILESCNC(=O)C(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20ClF2N3O3/c1-24-20(29)18(13-6-9-15(22)16(23)11-13)26-17(27)3-2-10-25-19(28)12-4-7-14(21)8-5-12/h4-9,11,18H,2-3,10H2,1H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyIQHDTZBLYIRLJS-UHFFFAOYSA-N
MW423.85 g/mol
LogP2.73
Rot. Bonds8

About 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide (PubChem CID 55501712) has the molecular formula C20H20ClF2N3O3 and a molecular weight of 423.85 g/mol. Its IUPAC name is 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
PubChem CID55501712
Molecular FormulaC20H20ClF2N3O3
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
SMILESCNC(=O)C(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20ClF2N3O3/c1-24-20(29)18(13-6-9-15(22)16(23)11-13)26-17(27)3-2-10-25-19(28)12-4-7-14(21)8-5-12/h4-9,11,18H,2-3,10H2,1H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyIQHDTZBLYIRLJS-UHFFFAOYSA-N
XLogP2.73
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 55483213
3-chloro-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 134051673
4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 55483855
N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55501871
4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55502602
4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350252
4-chloro-N-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350253
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790441
2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55502195
4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790503

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide (CID 55501712) is 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide is CNC(=O)C(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide?
The InChIKey is IQHDTZBLYIRLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3/c1-24-20(29)18(13-6-9-15(22)16(23)11-13)26-17(27)3-2-10-25-19(28)12-4-7-14(21)8-5-12/h4-9,11,18H,2-3,10H2,1H3,(H,24,29)(H,25,28)(H,26,27).
What are the key properties of 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide has a molecular weight of 423.85 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 55501712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).