N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C22H25ClFN3O3 — CID 47074597

IUPACN-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C22H25ClFN3O3/c1-13(2)19(27-21(29)15-5-7-17(23)8-6-15)22(30)26-12-16(20(25)28)11-14-3-9-18(24)10-4-14/h3-10,13,16,19H,11-12H2,1-2H3,(H2,25,28)(H,26,30)(H,27,29)
InChIKeyJNQKBVZTZVQWAL-UHFFFAOYSA-N
MW433.91 g/mol
LogP2.69
Rot. Bonds9

About N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 47074597) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID47074597
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC NameN-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C22H25ClFN3O3/c1-13(2)19(27-21(29)15-5-7-17(23)8-6-15)22(30)26-12-16(20(25)28)11-14-3-9-18(24)10-4-14/h3-10,13,16,19H,11-12H2,1-2H3,(H2,25,28)(H,26,30)(H,27,29)
InChIKeyJNQKBVZTZVQWAL-UHFFFAOYSA-N
XLogP2.69
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide with MolForge

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Related Compounds

4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 95151348
2-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-4-methylpentanoic acid
CID 119252939
N-[(2R)-1-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 52508551
N-[(2S)-1-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 52508548
N-[1-[[2-(dimethylamino)-3-phenylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55337367
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7997570
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119529498
N-[1-[2-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55361205

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 47074597) is N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is JNQKBVZTZVQWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-13(2)19(27-21(29)15-5-7-17(23)8-6-15)22(30)26-12-16(20(25)28)11-14-3-9-18(24)10-4-14/h3-10,13,16,19H,11-12H2,1-2H3,(H2,25,28)(H,26,30)(H,27,29).
What are the key properties of N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 433.91 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 47074597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).