N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide

C15H15F4N3O2 — CID 127054402

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)NCC#N
InChIInChI=1S/C15H15F4N3O2/c1-7(2)5-10(15(24)21-4-3-20)22-14(23)8-6-9(16)12(18)13(19)11(8)17/h6-7,10H,4-5H2,1-2H3,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyBIXZRGSFKCHUQP-JTQLQIEISA-N
MW345.30 g/mol
LogP2.03
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide (PubChem CID 127054402) has the molecular formula C15H15F4N3O2 and a molecular weight of 345.30 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide
PubChem CID127054402
Molecular FormulaC15H15F4N3O2
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)NCC#N
InChIInChI=1S/C15H15F4N3O2/c1-7(2)5-10(15(24)21-4-3-20)22-14(23)8-6-9(16)12(18)13(19)11(8)17/h6-7,10H,4-5H2,1-2H3,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyBIXZRGSFKCHUQP-JTQLQIEISA-N
XLogP2.03
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.03
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'}, {'alert_name': 'halogenated_ring_2', '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]-2,3,4,5-tetrafluorobenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide (CID 127054402) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide is CC(C)C[C@H](NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide?
The InChIKey is BIXZRGSFKCHUQP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15F4N3O2/c1-7(2)5-10(15(24)21-4-3-20)22-14(23)8-6-9(16)12(18)13(19)11(8)17/h6-7,10H,4-5H2,1-2H3,(H,21,24)(H,22,23)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5-tetrafluorobenzamide has a molecular weight of 345.30 g/mol, XLogP of 2.03, 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]-2,3,4,5-tetrafluorobenzamide is sourced from PubChem (CID 127054402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).