7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C21H19F3N2O3 — CID 143187796

IUPAC7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(O)cc(C3=CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)29-17-3-1-13(2-4-17)11-26-12-16-9-15(14-5-7-25-8-6-14)10-18(27)19(16)20(26)28/h1-5,9-10,25,27H,6-8,11-12H2
InChIKeyRSYLNBDVIVUGDY-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.82
Rot. Bonds4

About 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 143187796) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID143187796
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(O)cc(C3=CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)29-17-3-1-13(2-4-17)11-26-12-16-9-15(14-5-7-25-8-6-14)10-18(27)19(16)20(26)28/h1-5,9-10,25,27H,6-8,11-12H2
InChIKeyRSYLNBDVIVUGDY-UHFFFAOYSA-N
XLogP3.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252143
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
4-[4-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydropyridine;hydrochloride
CID 23081381
7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane
CID 143187903
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252653
7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 25168909
5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67250108
(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 143188086
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 118377538
7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane
CID 160871491

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 143187796) is 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(O)cc(C3=CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is RSYLNBDVIVUGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-21(23,24)29-17-3-1-13(2-4-17)11-26-12-16-9-15(14-5-7-25-8-6-14)10-18(27)19(16)20(26)28/h1-5,9-10,25,27H,6-8,11-12H2.
What are the key properties of 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 404.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 143187796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).