(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide

C20H22FN3O — CID 58510271

IUPAC(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(CCc2ccc(F)cc2)NC)cc1C
InChIInChI=1S/C20H22FN3O/c1-14-13-17(9-10-18(14)22-3)24-19(25)20(2,23-4)12-11-15-5-7-16(21)8-6-15/h5-10,13,23H,11-12H2,1-2,4H3,(H,24,25)/t20-/m1/s1
InChIKeyYPOVYUKTEKJTNC-HXUWFJFHSA-N
MW339.41 g/mol
LogP4.23
Rot. Bonds6

About (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide

(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide (PubChem CID 58510271) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
PubChem CID58510271
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(CCc2ccc(F)cc2)NC)cc1C
InChIInChI=1S/C20H22FN3O/c1-14-13-17(9-10-18(14)22-3)24-19(25)20(2,23-4)12-11-15-5-7-16(21)8-6-15/h5-10,13,23H,11-12H2,1-2,4H3,(H,24,25)/t20-/m1/s1
InChIKeyYPOVYUKTEKJTNC-HXUWFJFHSA-N
XLogP4.23
TPSA45.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
CID 88553855
N'-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948414
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 161146950
(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 158224368
dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate
CID 159898600
2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 147725844
(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide
CID 58510311
N'-(4-bromo-3-methylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948480
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945
ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide
CID 90810434

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide?
The IUPAC name of (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide (CID 58510271) is (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide.
What is the SMILES notation for (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide?
The canonical SMILES for (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide is [C-]#[N+]c1ccc(NC(=O)[C@@](C)(CCc2ccc(F)cc2)NC)cc1C.
What is the InChIKey of (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide?
The InChIKey is YPOVYUKTEKJTNC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-14-13-17(9-10-18(14)22-3)24-19(25)20(2,23-4)12-11-15-5-7-16(21)8-6-15/h5-10,13,23H,11-12H2,1-2,4H3,(H,24,25)/t20-/m1/s1.
What are the key properties of (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide?
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide has a molecular weight of 339.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 58510271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).