5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C14H18F3N3O2S — CID 136548965

IUPAC5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(NC(c1nccs1)C(F)(F)F)N1CC2CCC(O)CC2C1
InChIInChI=1S/C14H18F3N3O2S/c15-14(16,17)11(12-18-3-4-23-12)19-13(22)20-6-8-1-2-10(21)5-9(8)7-20/h3-4,8-11,21H,1-2,5-7H2,(H,19,22)
InChIKeyCRSSUKLTEGUQMC-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.55
Rot. Bonds2

About 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 136548965) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID136548965
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(NC(c1nccs1)C(F)(F)F)N1CC2CCC(O)CC2C1
InChIInChI=1S/C14H18F3N3O2S/c15-14(16,17)11(12-18-3-4-23-12)19-13(22)20-6-8-1-2-10(21)5-9(8)7-20/h3-4,8-11,21H,1-2,5-7H2,(H,19,22)
InChIKeyCRSSUKLTEGUQMC-UHFFFAOYSA-N
XLogP2.55
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Related Compounds

(3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094312
2-chloro-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 146107361
3-hydroxy-N-[1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 111439100
[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone
CID 136586610
3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]cyclopentan-1-ol
CID 103271556
(2R)-2-(1,3-thiazol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]morpholine-4-carboxamide
CID 99697628
5-hydroxy-N-[5-(oxan-4-yl)-1,3-thiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 128912509
4-methyl-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 154762701
N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-propan-2-ylpiperidine-1-carboxamide
CID 95968029
4-cyclopropyl-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 75375387
4-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]cyclohexan-1-ol
CID 96824330
tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126818908

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 136548965) is 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is O=C(NC(c1nccs1)C(F)(F)F)N1CC2CCC(O)CC2C1.
What is the InChIKey of 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is CRSSUKLTEGUQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c15-14(16,17)11(12-18-3-4-23-12)19-13(22)20-6-8-1-2-10(21)5-9(8)7-20/h3-4,8-11,21H,1-2,5-7H2,(H,19,22).
What are the key properties of 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 136548965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).