(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

C17H19F3N4O2S — CID 161269784

IUPAC(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
SMILESCc1nnc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)s1
InChIInChI=1S/C17H19F3N4O2S/c1-8-22-23-16(27-8)24-4-2-9(3-5-24)14-12-10(7-21-14)6-11(25)15(26)13(12)17(18,19)20/h9,13,15,26H,2-7H2,1H3/t13-,15+/m1/s1
InChIKeyVDQUGPIEAFKDIS-HIFRSBDPSA-N
MW400.43 g/mol
LogP2.33
Rot. Bonds2

About (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

(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 (PubChem CID 161269784) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161269784
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name(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
SMILESCc1nnc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)s1
InChIInChI=1S/C17H19F3N4O2S/c1-8-22-23-16(27-8)24-4-2-9(3-5-24)14-12-10(7-21-14)6-11(25)15(26)13(12)17(18,19)20/h9,13,15,26H,2-7H2,1H3/t13-,15+/m1/s1
InChIKeyVDQUGPIEAFKDIS-HIFRSBDPSA-N
XLogP2.33
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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
(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
2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 80674326
1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 65209414
N,N-diethyl-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]propanamide
CID 75519593
2,2,2-trifluoro-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753212
methyl 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 64914175
1-[methyl-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]amino]propan-2-ol
CID 154736491
5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082694
2-(4-cyclopropylsulfonylpiperazin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 108780894
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729598
ethyl 2-[[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carbonyl]amino]acetate
CID 133394837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc(N2CCC(C3=NCC4=C3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)s1.
What is the InChIKey of (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?
The InChIKey is VDQUGPIEAFKDIS-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-8-22-23-16(27-8)24-4-2-9(3-5-24)14-12-10(7-21-14)6-11(25)15(26)13(12)17(18,19)20/h9,13,15,26H,2-7H2,1H3/t13-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161269784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).