(6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one

C20H22F3N3O2 — CID 159423948

IUPAC(6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
SMILESCc1ccnc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)c1
InChIInChI=1S/C20H22F3N3O2/c1-11-2-5-24-15(8-11)26-6-3-12(4-7-26)18-16-13(10-25-18)9-14(27)19(28)17(16)20(21,22)23/h2,5,8,12,17,19,28H,3-4,6-7,9-10H2,1H3/t17-,19+/m1/s1
InChIKeyQQIABBDBYGCAIR-MJGOQNOKSA-N
MW393.41 g/mol
LogP2.87
Rot. Bonds2

About (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one

(6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one (PubChem CID 159423948) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one.

Molecular Properties

Compound Name(6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
PubChem CID159423948
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
SMILESCc1ccnc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)c1
InChIInChI=1S/C20H22F3N3O2/c1-11-2-5-24-15(8-11)26-6-3-12(4-7-26)18-16-13(10-25-18)9-14(27)19(28)17(16)20(21,22)23/h2,5,8,12,17,19,28H,3-4,6-7,9-10H2,1H3/t17-,19+/m1/s1
InChIKeyQQIABBDBYGCAIR-MJGOQNOKSA-N
XLogP2.87
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,7R)-6-hydroxy-1-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
CID 160831562
(6S,7S)-6-hydroxy-7-(trifluoromethyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-3,4,6,7-tetrahydroisoindol-5-one;(6R,7R)-6-hydroxy-7-(trifluoromethyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-3,4,6,7-tetrahydroisoindol-5-one
CID 158952576
(6R,7R)-6-hydroxy-1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
CID 161269784
(6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
CID 159345147
1-(4-methyl-2-pyridinyl)pyrrolidin-3-ol
CID 62917147
2-[4-(difluoromethyl)piperidin-1-yl]-4-methylpyridine
CID 171993927
acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66880717
2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine
CID 80668447
2-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]ethanamine;hydrochloride
CID 22064868
[2-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66880720
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
N-methylmethanimine;1-(4-methyl-2-pyridinyl)piperidin-4-amine
CID 143465241

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one?
The IUPAC name of (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one (CID 159423948) is (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one.
What is the SMILES notation for (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one?
The canonical SMILES for (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one is Cc1ccnc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)c1.
What is the InChIKey of (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one?
The InChIKey is QQIABBDBYGCAIR-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-11-2-5-24-15(8-11)26-6-3-12(4-7-26)18-16-13(10-25-18)9-14(27)19(28)17(16)20(21,22)23/h2,5,8,12,17,19,28H,3-4,6-7,9-10H2,1H3/t17-,19+/m1/s1.
What are the key properties of (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one?
(6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one has a molecular weight of 393.41 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one is sourced from PubChem (CID 159423948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).