N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide

C15H17F2N3O2 — CID 127054396

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(F)ccc1F)C(=O)NCC#N
InChIInChI=1S/C15H17F2N3O2/c1-9(2)7-13(15(22)19-6-5-18)20-14(21)11-8-10(16)3-4-12(11)17/h3-4,8-9,13H,6-7H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyMEKJTTGVHKVAKF-ZDUSSCGKSA-N
MW309.32 g/mol
LogP1.75
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide (PubChem CID 127054396) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide
PubChem CID127054396
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(F)ccc1F)C(=O)NCC#N
InChIInChI=1S/C15H17F2N3O2/c1-9(2)7-13(15(22)19-6-5-18)20-14(21)11-8-10(16)3-4-12(11)17/h3-4,8-9,13H,6-7H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyMEKJTTGVHKVAKF-ZDUSSCGKSA-N
XLogP1.75
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide (CID 127054396) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide is CC(C)C[C@H](NC(=O)c1cc(F)ccc1F)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide?
The InChIKey is MEKJTTGVHKVAKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-9(2)7-13(15(22)19-6-5-18)20-14(21)11-8-10(16)3-4-12(11)17/h3-4,8-9,13H,6-7H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide has a molecular weight of 309.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 127054396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).