(7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

C20H20F4N4O2 — CID 155924170

IUPAC(7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc(C(F)(F)F)cc2F)[nH]1
InChIInChI=1S/C20H20F4N4O2/c21-14-10-12(20(22,23)24)6-7-13(14)16-11-27-18(28-16)15(25)4-2-1-3-5-17(29)19-26-8-9-30-19/h6-11,15H,1-5,25H2,(H,27,28)/t15-/m0/s1
InChIKeyOFEYYLSNOXVCBD-HNNXBMFYSA-N
MW424.40 g/mol
LogP5.06
Rot. Bonds9

About (7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

(7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 155924170) 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-4-(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-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
PubChem CID155924170
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name(7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc(C(F)(F)F)cc2F)[nH]1
InChIInChI=1S/C20H20F4N4O2/c21-14-10-12(20(22,23)24)6-7-13(14)16-11-27-18(28-16)15(25)4-2-1-3-5-17(29)19-26-8-9-30-19/h6-11,15H,1-5,25H2,(H,27,28)/t15-/m0/s1
InChIKeyOFEYYLSNOXVCBD-HNNXBMFYSA-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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Related Compounds

(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-4-yl)heptan-1-one
CID 146317396
US12331044, Example 1
CID 146317609
US12331044, Example 8
CID 155924154
N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxazol-2-yl-7-oxo-heptyl]-1-methyl-azetidine-3-carboxamide
CID 146317295
(5R)-5-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5-(6-oxazol-2-yl-6-oxo-hexyl)pyrrolidin-2-one
CID 146317348
(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-oxazol-2-yl-heptan-1-one
CID 146317367
5-[(1S)-1-amino-7-oxazol-2-yl-7-oxo-heptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile
CID 146317376
4-[4-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(6-oxazol-2-yl-6-oxo-hexyl)oxazolidin-2-one
CID 146317383
US12331044, Example 138
CID 148948089
US12331044, Example 141
CID 149343975
US12331044, Example 140
CID 149492749
(7S)-7-amino-7-[5-(5-fluoro-2-methoxy-4-pyridyl)-1H-imidazol-2-yl]-1-oxazol-2-yl-heptan-1-one
CID 150667856

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7-[5-[2-fluoro-4-(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-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 155924170) is (7S)-7-amino-7-[5-[2-fluoro-4-(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-4-(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-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc(C(F)(F)F)cc2F)[nH]1.
What is the InChIKey of (7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is OFEYYLSNOXVCBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c21-14-10-12(20(22,23)24)6-7-13(14)16-11-27-18(28-16)15(25)4-2-1-3-5-17(29)19-26-8-9-30-19/h6-11,15H,1-5,25H2,(H,27,28)/t15-/m0/s1.
What are the key properties of (7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
(7S)-7-amino-7-[5-[2-fluoro-4-(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-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 155924170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).