[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C28H24F4N2O2 — CID 46089990

IUPAC[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C28H24F4N2O2/c29-21-7-5-6-19(16-21)17-34-18-24(22-8-1-3-10-25(22)34)20-12-14-33(15-13-20)27(35)23-9-2-4-11-26(23)36-28(30,31)32/h1-11,16,18,20H,12-15,17H2
InChIKeyUAIIJFXECHBRIZ-UHFFFAOYSA-N
MW496.50 g/mol
LogP6.75
Rot. Bonds5

About [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 46089990) has the molecular formula C28H24F4N2O2 and a molecular weight of 496.50 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID46089990
Molecular FormulaC28H24F4N2O2
Molecular Weight496.50 g/mol
Exact Mass496.18
IUPAC Name[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C28H24F4N2O2/c29-21-7-5-6-19(16-21)17-34-18-24(22-8-1-3-10-25(22)34)20-12-14-33(15-13-20)27(35)23-9-2-4-11-26(23)36-28(30,31)32/h1-11,16,18,20H,12-15,17H2
InChIKeyUAIIJFXECHBRIZ-UHFFFAOYSA-N
XLogP6.75
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 46089990) is [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1.
What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is UAIIJFXECHBRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O2/c29-21-7-5-6-19(16-21)17-34-18-24(22-8-1-3-10-25(22)34)20-12-14-33(15-13-20)27(35)23-9-2-4-11-26(23)36-28(30,31)32/h1-11,16,18,20H,12-15,17H2.
What are the key properties of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 496.50 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 46089990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).