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

C20H20F4N4O3 — CID 149343975

IUPAC(7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc(OC(F)(F)F)cc2F)[nH]1
InChIInChI=1S/C20H20F4N4O3/c21-14-10-12(31-20(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
InChIKeyYESIAVNBPXVGBT-HNNXBMFYSA-N
MW440.40 g/mol
LogP4.94
Rot. Bonds10

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

(7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 149343975) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
PubChem CID149343975
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name(7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc(OC(F)(F)F)cc2F)[nH]1
InChIInChI=1S/C20H20F4N4O3/c21-14-10-12(31-20(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
InChIKeyYESIAVNBPXVGBT-HNNXBMFYSA-N
XLogP4.94
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 149343975) is (7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc(OC(F)(F)F)cc2F)[nH]1.
What is the InChIKey of (7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is YESIAVNBPXVGBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c21-14-10-12(31-20(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-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
(7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 440.40 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-7-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 149343975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).