5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide

C17H19F4N3O2 — CID 123800485

IUPAC5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide
SMILES[H]/N=C(/C/C(=N\[H])C(=O)N(Cc1ccccc1F)C1CCOCC1)C(F)(F)F
InChIInChI=1S/C17H19F4N3O2/c18-13-4-2-1-3-11(13)10-24(12-5-7-26-8-6-12)16(25)14(22)9-15(23)17(19,20)21/h1-4,12,22-23H,5-10H2/b22-14+,23-15-
InChIKeyBDPYYWRAPCOCRU-VQIPHFLVSA-N
MW373.35 g/mol
LogP3.33
Rot. Bonds6

About 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide

5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide (PubChem CID 123800485) has the molecular formula C17H19F4N3O2 and a molecular weight of 373.35 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide
PubChem CID123800485
Molecular FormulaC17H19F4N3O2
Molecular Weight373.35 g/mol
Exact Mass373.14
IUPAC Name5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide
SMILES[H]/N=C(/C/C(=N\[H])C(=O)N(Cc1ccccc1F)C1CCOCC1)C(F)(F)F
InChIInChI=1S/C17H19F4N3O2/c18-13-4-2-1-3-11(13)10-24(12-5-7-26-8-6-12)16(25)14(22)9-15(23)17(19,20)21/h1-4,12,22-23H,5-10H2/b22-14+,23-15-
InChIKeyBDPYYWRAPCOCRU-VQIPHFLVSA-N
XLogP3.33
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.33
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-(oxan-4-yl)pentanamide?
The IUPAC name of 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide (CID 123800485) is 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide.
What is the SMILES notation for 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide?
The canonical SMILES for 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide is [H]/N=C(/C/C(=N\[H])C(=O)N(Cc1ccccc1F)C1CCOCC1)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide?
The InChIKey is BDPYYWRAPCOCRU-VQIPHFLVSA-N. The full InChI is InChI=1S/C17H19F4N3O2/c18-13-4-2-1-3-11(13)10-24(12-5-7-26-8-6-12)16(25)14(22)9-15(23)17(19,20)21/h1-4,12,22-23H,5-10H2/b22-14+,23-15-.
What are the key properties of 5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide?
5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide has a molecular weight of 373.35 g/mol, XLogP of 3.33, 6 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-(oxan-4-yl)pentanamide is sourced from PubChem (CID 123800485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).