(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

C38H36F12N8O4 — CID 158952576

IUPAC(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
SMILESO=C1CC2=C(C(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)=NC2)[C@@H](C(F)(F)F)[C@H]1O.O=C1CC2=C(C(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)=NC2)[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/2C19H18F6N4O2/c2*20-18(21,22)12-7-27-13(8-26-12)29-3-1-9(2-4-29)16-14-10(6-28-16)5-11(30)17(31)15(14)19(23,24)25/h2*7-9,15,17,31H,1-6H2/t2*15-,17+/m10/s1
InChIKeyJLPSCKAKMNEEEB-IQYFMKQASA-N
MW896.73 g/mol
LogP5.95
Rot. Bonds4

About (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

(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 (PubChem CID 158952576) has the molecular formula C38H36F12N8O4 and a molecular weight of 896.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158952576
Molecular FormulaC38H36F12N8O4
Molecular Weight896.73 g/mol
Exact Mass896.27
IUPAC Name(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
SMILESO=C1CC2=C(C(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)=NC2)[C@@H](C(F)(F)F)[C@H]1O.O=C1CC2=C(C(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)=NC2)[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/2C19H18F6N4O2/c2*20-18(21,22)12-7-27-13(8-26-12)29-3-1-9(2-4-29)16-14-10(6-28-16)5-11(30)17(31)15(14)19(23,24)25/h2*7-9,15,17,31H,1-6H2/t2*15-,17+/m10/s1
InChIKeyJLPSCKAKMNEEEB-IQYFMKQASA-N
XLogP5.95
TPSA157.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.73
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-6-hydroxy-1-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
CID 159423948
(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
(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
(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
N-methyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-amine;hydrochloride
CID 161351498
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
(4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 160586195
5-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122054778
(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082594
2-[3-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)pyrazine
CID 118013195
3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol
CID 174195739
(E)-3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol
CID 170965343

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC2=C(C(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)=NC2)[C@@H](C(F)(F)F)[C@H]1O.O=C1CC2=C(C(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)=NC2)[C@H](C(F)(F)F)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is JLPSCKAKMNEEEB-IQYFMKQASA-N. The full InChI is InChI=1S/2C19H18F6N4O2/c2*20-18(21,22)12-7-27-13(8-26-12)29-3-1-9(2-4-29)16-14-10(6-28-16)5-11(30)17(31)15(14)19(23,24)25/h2*7-9,15,17,31H,1-6H2/t2*15-,17+/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 896.73 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158952576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).