4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide

C20H21ClF2N2O2 — CID 31350252

IUPAC4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClF2N2O2/c1-13(15-7-10-17(22)18(23)12-15)25(2)19(26)4-3-11-24-20(27)14-5-8-16(21)9-6-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)/t13-/m1/s1
InChIKeyBOOMCVKVNYQDQI-CYBMUJFWSA-N
MW394.85 g/mol
LogP4.35
Rot. Bonds7

About 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide (PubChem CID 31350252) has the molecular formula C20H21ClF2N2O2 and a molecular weight of 394.85 g/mol. Its IUPAC name is 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
PubChem CID31350252
Molecular FormulaC20H21ClF2N2O2
Molecular Weight394.85 g/mol
Exact Mass394.13
IUPAC Name4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClF2N2O2/c1-13(15-7-10-17(22)18(23)12-15)25(2)19(26)4-3-11-24-20(27)14-5-8-16(21)9-6-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)/t13-/m1/s1
InChIKeyBOOMCVKVNYQDQI-CYBMUJFWSA-N
XLogP4.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350253
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 31159071
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 31160526
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
N-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55509696
4-chloro-N-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]benzamide
CID 134058645
4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
CID 55501712
N-[4-[1-(4-chlorophenyl)ethyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46431231
6-(carbamoylamino)-N-[1-(4-chlorophenyl)ethyl]-N-methylhexanamide
CID 47025634
2,4-difluoro-N-[4-[methyl-[1-(4-methylphenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 134054376
2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
CID 119209675
4-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylbutanamide
CID 54870716

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide (CID 31350252) is 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide is C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide?
The InChIKey is BOOMCVKVNYQDQI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClF2N2O2/c1-13(15-7-10-17(22)18(23)12-15)25(2)19(26)4-3-11-24-20(27)14-5-8-16(21)9-6-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)/t13-/m1/s1.
What are the key properties of 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide has a molecular weight of 394.85 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 31350252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).