N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide

C15H14F5N3O2 — CID 127054403

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC#N
InChIInChI=1S/C15H14F5N3O2/c1-6(2)5-7(14(24)22-4-3-21)23-15(25)8-9(16)11(18)13(20)12(19)10(8)17/h6-7H,4-5H2,1-2H3,(H,22,24)(H,23,25)/t7-/m0/s1
InChIKeyFAZOJUHLABZVDE-ZETCQYMHSA-N
MW363.29 g/mol
LogP2.17
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 127054403) has the molecular formula C15H14F5N3O2 and a molecular weight of 363.29 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID127054403
Molecular FormulaC15H14F5N3O2
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC#N
InChIInChI=1S/C15H14F5N3O2/c1-6(2)5-7(14(24)22-4-3-21)23-15(25)8-9(16)11(18)13(20)12(19)10(8)17/h6-7H,4-5H2,1-2H3,(H,22,24)(H,23,25)/t7-/m0/s1
InChIKeyFAZOJUHLABZVDE-ZETCQYMHSA-N
XLogP2.17
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 52.17
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]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide (CID 127054403) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide is CC(C)C[C@H](NC(=O)c1c(F)c(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]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is FAZOJUHLABZVDE-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14F5N3O2/c1-6(2)5-7(14(24)22-4-3-21)23-15(25)8-9(16)11(18)13(20)12(19)10(8)17/h6-7H,4-5H2,1-2H3,(H,22,24)(H,23,25)/t7-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 363.29 g/mol, XLogP of 2.17, 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]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 127054403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).