3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one

C25H34ClF3N2O2 — CID 129113812

IUPAC3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one
SMILESCC1CC(C)N(C(=O)CC(C)c2c[nH]c3ccc(Cl)c(OC(F)(F)F)c23)C(CC(C)(C)C)C1
InChIInChI=1S/C25H34ClF3N2O2/c1-14-9-16(3)31(17(10-14)12-24(4,5)6)21(32)11-15(2)18-13-30-20-8-7-19(26)23(22(18)20)33-25(27,28)29/h7-8,13-17,30H,9-12H2,1-6H3
InChIKeyQFZFOJSIANUHDC-UHFFFAOYSA-N
MW487.01 g/mol
LogP7.67
Rot. Bonds5

About 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one

3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one (PubChem CID 129113812) has the molecular formula C25H34ClF3N2O2 and a molecular weight of 487.01 g/mol. Its IUPAC name is 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one
PubChem CID129113812
Molecular FormulaC25H34ClF3N2O2
Molecular Weight487.01 g/mol
Exact Mass486.23
IUPAC Name3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one
SMILESCC1CC(C)N(C(=O)CC(C)c2c[nH]c3ccc(Cl)c(OC(F)(F)F)c23)C(CC(C)(C)C)C1
InChIInChI=1S/C25H34ClF3N2O2/c1-14-9-16(3)31(17(10-14)12-24(4,5)6)21(32)11-15(2)18-13-30-20-8-7-19(26)23(22(18)20)33-25(27,28)29/h7-8,13-17,30H,9-12H2,1-6H3
InChIKeyQFZFOJSIANUHDC-UHFFFAOYSA-N
XLogP7.67
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one?
The IUPAC name of 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one (CID 129113812) is 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one is CC1CC(C)N(C(=O)CC(C)c2c[nH]c3ccc(Cl)c(OC(F)(F)F)c23)C(CC(C)(C)C)C1.
What is the InChIKey of 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one?
The InChIKey is QFZFOJSIANUHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClF3N2O2/c1-14-9-16(3)31(17(10-14)12-24(4,5)6)21(32)11-15(2)18-13-30-20-8-7-19(26)23(22(18)20)33-25(27,28)29/h7-8,13-17,30H,9-12H2,1-6H3.
What are the key properties of 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one?
3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one has a molecular weight of 487.01 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-[2-(2,2-dimethylpropyl)-4,6-dimethylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 129113812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).