3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one

C30H28F3N3O — CID 123629654

IUPAC3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one
SMILESO=C(CCc1[nH]c(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)C1CCCN(c2cccc(F)c2)CC1
InChIInChI=1S/C30H28F3N3O/c31-23-10-6-21(7-11-23)29-27(34-30(35-29)22-8-12-24(32)13-9-22)14-15-28(37)20-3-2-17-36(18-16-20)26-5-1-4-25(33)19-26/h1,4-13,19-20H,2-3,14-18H2,(H,34,35)
InChIKeyXUZLXTSVVAOPSJ-UHFFFAOYSA-N
MW503.57 g/mol
LogP6.97
Rot. Bonds7

About 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one

3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one (PubChem CID 123629654) has the molecular formula C30H28F3N3O and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one
PubChem CID123629654
Molecular FormulaC30H28F3N3O
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one
SMILESO=C(CCc1[nH]c(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)C1CCCN(c2cccc(F)c2)CC1
InChIInChI=1S/C30H28F3N3O/c31-23-10-6-21(7-11-23)29-27(34-30(35-29)22-8-12-24(32)13-9-22)14-15-28(37)20-3-2-17-36(18-16-20)26-5-1-4-25(33)19-26/h1,4-13,19-20H,2-3,14-18H2,(H,34,35)
InChIKeyXUZLXTSVVAOPSJ-UHFFFAOYSA-N
XLogP6.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one?
The IUPAC name of 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one (CID 123629654) is 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one.
What is the SMILES notation for 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one?
The canonical SMILES for 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one is O=C(CCc1[nH]c(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)C1CCCN(c2cccc(F)c2)CC1.
What is the InChIKey of 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one?
The InChIKey is XUZLXTSVVAOPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O/c31-23-10-6-21(7-11-23)29-27(34-30(35-29)22-8-12-24(32)13-9-22)14-15-28(37)20-3-2-17-36(18-16-20)26-5-1-4-25(33)19-26/h1,4-13,19-20H,2-3,14-18H2,(H,34,35).
What are the key properties of 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one?
3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one has a molecular weight of 503.57 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one is sourced from PubChem (CID 123629654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).