N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide

C16H20FN3O2 — CID 127054389

IUPACN-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
SMILESCCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCC#N
InChIInChI=1S/C16H20FN3O2/c1-3-11(2)14(16(22)19-10-6-9-18)20-15(21)12-7-4-5-8-13(12)17/h4-5,7-8,11,14H,3,6,10H2,1-2H3,(H,19,22)(H,20,21)/t11?,14-/m0/s1
InChIKeyYWRJLTKJUJIAFM-IAXJKZSUSA-N
MW305.35 g/mol
LogP2.00
Rot. Bonds7

About N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide

N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide (PubChem CID 127054389) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
PubChem CID127054389
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC NameN-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
SMILESCCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCC#N
InChIInChI=1S/C16H20FN3O2/c1-3-11(2)14(16(22)19-10-6-9-18)20-15(21)12-7-4-5-8-13(12)17/h4-5,7-8,11,14H,3,6,10H2,1-2H3,(H,19,22)(H,20,21)/t11?,14-/m0/s1
InChIKeyYWRJLTKJUJIAFM-IAXJKZSUSA-N
XLogP2.00
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
CID 76851937
2-fluoro-N-[1-[[2-(methoxymethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134023150
2-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-methylpentanamide
CID 18159420
2,3-difluoro-N-(3-methylpentan-2-yl)benzamide
CID 62660589
N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294621
2-fluoro-N-[1-[2-(2-methoxy-5-methylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74617762
2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55936357
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 51143908
N-[1-[benzyl(2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
CID 42703969

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide (CID 127054389) is N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide is CCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCC#N.
What is the InChIKey of N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The InChIKey is YWRJLTKJUJIAFM-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-3-11(2)14(16(22)19-10-6-9-18)20-15(21)12-7-4-5-8-13(12)17/h4-5,7-8,11,14H,3,6,10H2,1-2H3,(H,19,22)(H,20,21)/t11?,14-/m0/s1.
What are the key properties of N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide has a molecular weight of 305.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 127054389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).