(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol

C17H18F3N3O — CID 129282454

IUPAC(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol
SMILESO[C@@H]1CN(CC(F)(F)F)CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)9-22-6-5-13(15(24)8-22)16-12-4-2-1-3-11(12)14-7-21-10-23(14)16/h1-4,7,10,13,15-16,24H,5-6,8-9H2/t13-,15-,16-/m1/s1
InChIKeyPUGRSGXKSLDRHS-FVQBIDKESA-N
MW337.35 g/mol
LogP2.70
Rot. Bonds2

About (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol

(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol (PubChem CID 129282454) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol
PubChem CID129282454
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol
SMILESO[C@@H]1CN(CC(F)(F)F)CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)9-22-6-5-13(15(24)8-22)16-12-4-2-1-3-11(12)14-7-21-10-23(14)16/h1-4,7,10,13,15-16,24H,5-6,8-9H2/t13-,15-,16-/m1/s1
InChIKeyPUGRSGXKSLDRHS-FVQBIDKESA-N
XLogP2.70
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol (CID 129282454) is (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol is O[C@@H]1CN(CC(F)(F)F)CC[C@H]1[C@H]1c2ccccc2-c2cncn21.
What is the InChIKey of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol?
The InChIKey is PUGRSGXKSLDRHS-FVQBIDKESA-N. The full InChI is InChI=1S/C17H18F3N3O/c18-17(19,20)9-22-6-5-13(15(24)8-22)16-12-4-2-1-3-11(12)14-7-21-10-23(14)16/h1-4,7,10,13,15-16,24H,5-6,8-9H2/t13-,15-,16-/m1/s1.
What are the key properties of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol?
(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol has a molecular weight of 337.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol is sourced from PubChem (CID 129282454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).