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

C22H33F2N3O — CID 154812865

IUPAC(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1cnn([C@H]2C[C@H]3CN(C4CCC(F)(F)CC4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C22H33F2N3O/c1-15-10-25-27(11-15)20-8-17-12-26(19-4-6-22(23,24)7-5-19)13-18(17)9-21(20)28-14-16-2-3-16/h10-11,16-21H,2-9,12-14H2,1H3/t17-,18+,20-,21-/m0/s1
InChIKeyUPQVAUFLJNMPFY-YHELAOLJSA-N
MW393.52 g/mol
LogP4.45
Rot. Bonds5

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

(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154812865) has the molecular formula C22H33F2N3O and a molecular weight of 393.52 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154812865
Molecular FormulaC22H33F2N3O
Molecular Weight393.52 g/mol
Exact Mass393.26
IUPAC Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1cnn([C@H]2C[C@H]3CN(C4CCC(F)(F)CC4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C22H33F2N3O/c1-15-10-25-27(11-15)20-8-17-12-26(19-4-6-22(23,24)7-5-19)13-18(17)9-21(20)28-14-16-2-3-16/h10-11,16-21H,2-9,12-14H2,1H3/t17-,18+,20-,21-/m0/s1
InChIKeyUPQVAUFLJNMPFY-YHELAOLJSA-N
XLogP4.45
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812865) is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cc1cnn([C@H]2C[C@H]3CN(C4CCC(F)(F)CC4)C[C@H]3C[C@@H]2OCC2CC2)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is UPQVAUFLJNMPFY-YHELAOLJSA-N. The full InChI is InChI=1S/C22H33F2N3O/c1-15-10-25-27(11-15)20-8-17-12-26(19-4-6-22(23,24)7-5-19)13-18(17)9-21(20)28-14-16-2-3-16/h10-11,16-21H,2-9,12-14H2,1H3/t17-,18+,20-,21-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 393.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).