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

C15H16F3N3O2 — CID 127054400

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(F)c(F)cc1F)C(=O)NCC#N
InChIInChI=1S/C15H16F3N3O2/c1-8(2)5-13(15(23)20-4-3-19)21-14(22)9-6-11(17)12(18)7-10(9)16/h6-8,13H,4-5H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyQLGNXFLBNXZIJI-ZDUSSCGKSA-N
MW327.31 g/mol
LogP1.89
Rot. Bonds6

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

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide (PubChem CID 127054400) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide
PubChem CID127054400
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(F)c(F)cc1F)C(=O)NCC#N
InChIInChI=1S/C15H16F3N3O2/c1-8(2)5-13(15(23)20-4-3-19)21-14(22)9-6-11(17)12(18)7-10(9)16/h6-8,13H,4-5H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyQLGNXFLBNXZIJI-ZDUSSCGKSA-N
XLogP1.89
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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]-2,4,5-trifluorobenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide (CID 127054400) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide is CC(C)C[C@H](NC(=O)c1cc(F)c(F)cc1F)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide?
The InChIKey is QLGNXFLBNXZIJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-8(2)5-13(15(23)20-4-3-19)21-14(22)9-6-11(17)12(18)7-10(9)16/h6-8,13H,4-5H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,4,5-trifluorobenzamide has a molecular weight of 327.31 g/mol, XLogP of 1.89, 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]-2,4,5-trifluorobenzamide is sourced from PubChem (CID 127054400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).