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

C19H29F2N3O — CID 154812872

IUPAC(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(C3CCC(F)(F)CC3)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C19H29F2N3O/c1-13-9-22-24(10-13)17-7-14-11-23(12-15(14)8-18(17)25-2)16-3-5-19(20,21)6-4-16/h9-10,14-18H,3-8,11-12H2,1-2H3/t14-,15+,17-,18-/m0/s1
InChIKeyNWCKYHIUZKCXEV-MVJTYMMSSA-N
MW353.46 g/mol
LogP3.67
Rot. Bonds3

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

(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154812872) has the molecular formula C19H29F2N3O and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154812872
Molecular FormulaC19H29F2N3O
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(C3CCC(F)(F)CC3)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C19H29F2N3O/c1-13-9-22-24(10-13)17-7-14-11-23(12-15(14)8-18(17)25-2)16-3-5-19(20,21)6-4-16/h9-10,14-18H,3-8,11-12H2,1-2H3/t14-,15+,17-,18-/m0/s1
InChIKeyNWCKYHIUZKCXEV-MVJTYMMSSA-N
XLogP3.67
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-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)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812872) is (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CO[C@H]1C[C@@H]2CN(C3CCC(F)(F)CC3)C[C@@H]2C[C@@H]1n1cc(C)cn1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is NWCKYHIUZKCXEV-MVJTYMMSSA-N. The full InChI is InChI=1S/C19H29F2N3O/c1-13-9-22-24(10-13)17-7-14-11-23(12-15(14)8-18(17)25-2)16-3-5-19(20,21)6-4-16/h9-10,14-18H,3-8,11-12H2,1-2H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 353.46 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 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)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).