3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide

C20H22FN3O3 — CID 55586482

IUPAC3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1cccc(C(N)=O)c1
InChIInChI=1S/C20H22FN3O3/c1-12(2)17(24-19(26)14-6-8-16(21)9-7-14)20(27)23-11-13-4-3-5-15(10-13)18(22)25/h3-10,12,17H,11H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyKTTAGWNPGDLUKZ-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.00
Rot. Bonds7

About 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide

3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide (PubChem CID 55586482) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide
PubChem CID55586482
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1cccc(C(N)=O)c1
InChIInChI=1S/C20H22FN3O3/c1-12(2)17(24-19(26)14-6-8-16(21)9-7-14)20(27)23-11-13-4-3-5-15(10-13)18(22)25/h3-10,12,17H,11H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyKTTAGWNPGDLUKZ-UHFFFAOYSA-N
XLogP2.00
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7997570
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 110877155
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
3-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzamide
CID 65229324
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
N-[1-[2-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55361205
4-fluoro-N-[1-[(2-methoxy-4-pyridinyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55540257
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide (CID 55586482) is 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide?
The InChIKey is KTTAGWNPGDLUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-12(2)17(24-19(26)14-6-8-16(21)9-7-14)20(27)23-11-13-4-3-5-15(10-13)18(22)25/h3-10,12,17H,11H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26).
What are the key properties of 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide?
3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide has a molecular weight of 371.41 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide is sourced from PubChem (CID 55586482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).