(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

C22H27F3N4O2 — CID 160831562

IUPAC(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
SMILESCc1cc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H27F3N4O2/c1-11(2)21-27-12(3)8-16(28-21)29-6-4-13(5-7-29)19-17-14(10-26-19)9-15(30)20(31)18(17)22(23,24)25/h8,11,13,18,20,31H,4-7,9-10H2,1-3H3/t18-,20-/m1/s1
InChIKeyCMSTUXCTKZZILX-UYAOXDASSA-N
MW436.48 g/mol
LogP3.39
Rot. Bonds3

About (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

(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 (PubChem CID 160831562) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160831562
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name(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
SMILESCc1cc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H27F3N4O2/c1-11(2)21-27-12(3)8-16(28-21)29-6-4-13(5-7-29)19-17-14(10-26-19)9-15(30)20(31)18(17)22(23,24)25/h8,11,13,18,20,31H,4-7,9-10H2,1-3H3/t18-,20-/m1/s1
InChIKeyCMSTUXCTKZZILX-UYAOXDASSA-N
XLogP3.39
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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
(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
4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine
CID 80667644
cis-(1R,2S)-N,2-dimethyl-N-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]cyclopropane-1-carboxamide
CID 95318242
4-methyl-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-ol
CID 80702341
1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-7-hydroxy-7-methyl-4,6-dihydro-3H-isoindol-5-one
CID 158527003
3-[methyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
CID 133315366
methyl 2-[methyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]amino]acetate
CID 84585847
4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
CID 63390191
1-[1-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-7-hydroxy-7-methyl-4,6-dihydro-3H-isoindol-5-one
CID 158317965
2,6-dimethyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)morpholine
CID 4317583
methyl 1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 112731117

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)nc(C(C)C)n1.
What is the InChIKey of (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?
The InChIKey is CMSTUXCTKZZILX-UYAOXDASSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-11(2)21-27-12(3)8-16(28-21)29-6-4-13(5-7-29)19-17-14(10-26-19)9-15(30)20(31)18(17)22(23,24)25/h8,11,13,18,20,31H,4-7,9-10H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160831562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).