(7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

C20H20F4N4O2 — CID 148948089

IUPAC(7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cccc(C(F)(F)F)c2F)[nH]1
InChIInChI=1S/C20H20F4N4O2/c21-17-12(5-4-6-13(17)20(22,23)24)15-11-27-18(28-15)14(25)7-2-1-3-8-16(29)19-26-9-10-30-19/h4-6,9-11,14H,1-3,7-8,25H2,(H,27,28)/t14-/m0/s1
InChIKeyPPIFOORQRRDOFR-AWEZNQCLSA-N
MW424.40 g/mol
LogP5.06
Rot. Bonds9

About (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

(7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 148948089) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name(7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
PubChem CID148948089
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name(7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cccc(C(F)(F)F)c2F)[nH]1
InChIInChI=1S/C20H20F4N4O2/c21-17-12(5-4-6-13(17)20(22,23)24)15-11-27-18(28-15)14(25)7-2-1-3-8-16(29)19-26-9-10-30-19/h4-6,9-11,14H,1-3,7-8,25H2,(H,27,28)/t14-/m0/s1
InChIKeyPPIFOORQRRDOFR-AWEZNQCLSA-N
XLogP5.06
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 148948089) is (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cccc(C(F)(F)F)c2F)[nH]1.
What is the InChIKey of (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is PPIFOORQRRDOFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c21-17-12(5-4-6-13(17)20(22,23)24)15-11-27-18(28-15)14(25)7-2-1-3-8-16(29)19-26-9-10-30-19/h4-6,9-11,14H,1-3,7-8,25H2,(H,27,28)/t14-/m0/s1.
What are the key properties of (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
(7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 424.40 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-7-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 148948089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).