2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone

C25H27F3N2O2 — CID 23641729

IUPAC2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCOc1ccccc1C1CCN(CCCn2cc(C(=O)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C25H27F3N2O2/c1-32-23-10-5-3-7-19(23)18-11-15-29(16-12-18)13-6-14-30-17-21(24(31)25(26,27)28)20-8-2-4-9-22(20)30/h2-5,7-10,17-18H,6,11-16H2,1H3
InChIKeyNXYRLFDDANUMHJ-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.66
Rot. Bonds7

About 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone

2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone (PubChem CID 23641729) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone
PubChem CID23641729
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCOc1ccccc1C1CCN(CCCn2cc(C(=O)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C25H27F3N2O2/c1-32-23-10-5-3-7-19(23)18-11-15-29(16-12-18)13-6-14-30-17-21(24(31)25(26,27)28)20-8-2-4-9-22(20)30/h2-5,7-10,17-18H,6,11-16H2,1H3
InChIKeyNXYRLFDDANUMHJ-UHFFFAOYSA-N
XLogP5.66
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone (CID 23641729) is 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone is COc1ccccc1C1CCN(CCCn2cc(C(=O)C(F)(F)F)c3ccccc32)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The InChIKey is NXYRLFDDANUMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-32-23-10-5-3-7-19(23)18-11-15-29(16-12-18)13-6-14-30-17-21(24(31)25(26,27)28)20-8-2-4-9-22(20)30/h2-5,7-10,17-18H,6,11-16H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone?
2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone has a molecular weight of 444.50 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 23641729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).