6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

C16H19F3N2O — CID 175947778

IUPAC6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESCC[C@H]1CCC[C@@H](c2cc3c(c(C(F)(F)F)c2)CNC3=O)N1
InChIInChI=1S/C16H19F3N2O/c1-2-10-4-3-5-14(21-10)9-6-11-12(8-20-15(11)22)13(7-9)16(17,18)19/h6-7,10,14,21H,2-5,8H2,1H3,(H,20,22)/t10-,14-/m0/s1
InChIKeyGFTRADBLYLQVLR-HZMBPMFUSA-N
MW312.34 g/mol
LogP3.54
Rot. Bonds2

About 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (PubChem CID 175947778) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
PubChem CID175947778
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESCC[C@H]1CCC[C@@H](c2cc3c(c(C(F)(F)F)c2)CNC3=O)N1
InChIInChI=1S/C16H19F3N2O/c1-2-10-4-3-5-14(21-10)9-6-11-12(8-20-15(11)22)13(7-9)16(17,18)19/h6-7,10,14,21H,2-5,8H2,1H3,(H,20,22)/t10-,14-/m0/s1
InChIKeyGFTRADBLYLQVLR-HZMBPMFUSA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (CID 175947778) is 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is CC[C@H]1CCC[C@@H](c2cc3c(c(C(F)(F)F)c2)CNC3=O)N1.
What is the InChIKey of 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is GFTRADBLYLQVLR-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-2-10-4-3-5-14(21-10)9-6-11-12(8-20-15(11)22)13(7-9)16(17,18)19/h6-7,10,14,21H,2-5,8H2,1H3,(H,20,22)/t10-,14-/m0/s1.
What are the key properties of 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 312.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175947778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).