5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide

C16H17F4N3O2 — CID 123678866

IUPAC5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
SMILES[H]/N=C(/C/C(=N\[H])C(=O)N(Cc1ccccc1F)CC1COC1)C(F)(F)F
InChIInChI=1S/C16H17F4N3O2/c17-12-4-2-1-3-11(12)7-23(6-10-8-25-9-10)15(24)13(21)5-14(22)16(18,19)20/h1-4,10,21-22H,5-9H2/b21-13+,22-14-
InChIKeyJIKKPWUBQQUIOE-MGAWAESESA-N
MW359.32 g/mol
LogP2.79
Rot. Bonds7

About 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide

5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide (PubChem CID 123678866) has the molecular formula C16H17F4N3O2 and a molecular weight of 359.32 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
PubChem CID123678866
Molecular FormulaC16H17F4N3O2
Molecular Weight359.32 g/mol
Exact Mass359.13
IUPAC Name5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
SMILES[H]/N=C(/C/C(=N\[H])C(=O)N(Cc1ccccc1F)CC1COC1)C(F)(F)F
InChIInChI=1S/C16H17F4N3O2/c17-12-4-2-1-3-11(12)7-23(6-10-8-25-9-10)15(24)13(21)5-14(22)16(18,19)20/h1-4,10,21-22H,5-9H2/b21-13+,22-14-
InChIKeyJIKKPWUBQQUIOE-MGAWAESESA-N
XLogP2.79
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide?
The IUPAC name of 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide (CID 123678866) is 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide.
What is the SMILES notation for 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide?
The canonical SMILES for 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide is [H]/N=C(/C/C(=N\[H])C(=O)N(Cc1ccccc1F)CC1COC1)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide?
The InChIKey is JIKKPWUBQQUIOE-MGAWAESESA-N. The full InChI is InChI=1S/C16H17F4N3O2/c17-12-4-2-1-3-11(12)7-23(6-10-8-25-9-10)15(24)13(21)5-14(22)16(18,19)20/h1-4,10,21-22H,5-9H2/b21-13+,22-14-.
What are the key properties of 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide?
5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide has a molecular weight of 359.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide is sourced from PubChem (CID 123678866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).