(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H27F2N3O — CID 154812890

IUPAC(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cnn([C@H]2C[C@H]3CN(C4CCC(F)(F)CC4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C18H27F2N3O/c1-12-8-21-23(9-12)16-6-13-10-22(11-14(13)7-17(16)24)15-2-4-18(19,20)5-3-15/h8-9,13-17,24H,2-7,10-11H2,1H3/t13-,14+,16-,17-/m0/s1
InChIKeyHQEAPYCNIFLAHN-FSDCSDTHSA-N
MW339.43 g/mol
LogP3.01
Rot. Bonds2

About (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 154812890) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID154812890
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cnn([C@H]2C[C@H]3CN(C4CCC(F)(F)CC4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C18H27F2N3O/c1-12-8-21-23(9-12)16-6-13-10-22(11-14(13)7-17(16)24)15-2-4-18(19,20)5-3-15/h8-9,13-17,24H,2-7,10-11H2,1H3/t13-,14+,16-,17-/m0/s1
InChIKeyHQEAPYCNIFLAHN-FSDCSDTHSA-N
XLogP3.01
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 154812890) is (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1cnn([C@H]2C[C@H]3CN(C4CCC(F)(F)CC4)C[C@H]3C[C@@H]2O)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is HQEAPYCNIFLAHN-FSDCSDTHSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-12-8-21-23(9-12)16-6-13-10-22(11-14(13)7-17(16)24)15-2-4-18(19,20)5-3-15/h8-9,13-17,24H,2-7,10-11H2,1H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 339.43 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 154812890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).