(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C18H25F3N2O3S — CID 172661403

IUPAC(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C18H25F3N2O3S/c1-22(2)16-8-12-10-23(11-13(12)9-17(16)26-3)27(24,25)15-6-4-14(5-7-15)18(19,20)21/h4-7,12-13,16-17H,8-11H2,1-3H3/t12-,13+,16-,17-/m1/s1
InChIKeySUSOLLOFJYPTHR-DLTLXFJOSA-N
MW406.47 g/mol
LogP2.68
Rot. Bonds4

About (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172661403) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172661403
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC Name(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C18H25F3N2O3S/c1-22(2)16-8-12-10-23(11-13(12)9-17(16)26-3)27(24,25)15-6-4-14(5-7-15)18(19,20)21/h4-7,12-13,16-17H,8-11H2,1-3H3/t12-,13+,16-,17-/m1/s1
InChIKeySUSOLLOFJYPTHR-DLTLXFJOSA-N
XLogP2.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172661403) is (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CO[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]2C[C@H]1N(C)C.
What is the InChIKey of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is SUSOLLOFJYPTHR-DLTLXFJOSA-N. The full InChI is InChI=1S/C18H25F3N2O3S/c1-22(2)16-8-12-10-23(11-13(12)9-17(16)26-3)27(24,25)15-6-4-14(5-7-15)18(19,20)21/h4-7,12-13,16-17H,8-11H2,1-3H3/t12-,13+,16-,17-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 406.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172661403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).