7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one

C21H23F3N2O3 — CID 147774576

IUPAC7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one
SMILESCC1(O)CC(=O)CC2=C1C(C1CCN(c3ccc(OC(F)(F)F)cc3)CC1)=NC2
InChIInChI=1S/C21H23F3N2O3/c1-20(28)11-16(27)10-14-12-25-19(18(14)20)13-6-8-26(9-7-13)15-2-4-17(5-3-15)29-21(22,23)24/h2-5,13,28H,6-12H2,1H3
InChIKeyHGOUSAUUGHVXON-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.67
Rot. Bonds3

About 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one

7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one (PubChem CID 147774576) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one.

Molecular Properties

Compound Name7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one
PubChem CID147774576
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one
SMILESCC1(O)CC(=O)CC2=C1C(C1CCN(c3ccc(OC(F)(F)F)cc3)CC1)=NC2
InChIInChI=1S/C21H23F3N2O3/c1-20(28)11-16(27)10-14-12-25-19(18(14)20)13-6-8-26(9-7-13)15-2-4-17(5-3-15)29-21(22,23)24/h2-5,13,28H,6-12H2,1H3
InChIKeyHGOUSAUUGHVXON-UHFFFAOYSA-N
XLogP3.67
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-1-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one
CID 149382006
7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one
CID 158103761
7-hydroxy-7-methyl-1-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one;7-hydroxy-7-methyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one
CID 157159946
1-[1-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-7-hydroxy-7-methyl-4,6-dihydro-3H-isoindol-5-one
CID 158317965
4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenol
CID 70874455
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 134136488
1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one
CID 159655534
2-chloro-N-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 166060364
(5R,7R,8R)-7-ethoxy-8-hydroxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546472
(5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546654
6-oxo-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-1H-pyridine-3-carboxamide
CID 71886114

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one?
The IUPAC name of 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one (CID 147774576) is 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one.
What is the SMILES notation for 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one?
The canonical SMILES for 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one is CC1(O)CC(=O)CC2=C1C(C1CCN(c3ccc(OC(F)(F)F)cc3)CC1)=NC2.
What is the InChIKey of 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one?
The InChIKey is HGOUSAUUGHVXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-20(28)11-16(27)10-14-12-25-19(18(14)20)13-6-8-26(9-7-13)15-2-4-17(5-3-15)29-21(22,23)24/h2-5,13,28H,6-12H2,1H3.
What are the key properties of 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one?
7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one has a molecular weight of 408.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-methyl-1-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]-4,6-dihydro-3H-isoindol-5-one is sourced from PubChem (CID 147774576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).