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

C19H27F3N2O2 — CID 172670141

IUPAC(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(Cc3ccc(OC(F)(F)F)cc3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C19H27F3N2O2/c1-23(2)17-8-14-11-24(12-15(14)9-18(17)25-3)10-13-4-6-16(7-5-13)26-19(20,21)22/h4-7,14-15,17-18H,8-12H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyQCEYBIIRQGDJMT-CYGHRXIMSA-N
MW372.43 g/mol
LogP3.37
Rot. Bonds5

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

(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172670141) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172670141
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Name(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(Cc3ccc(OC(F)(F)F)cc3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C19H27F3N2O2/c1-23(2)17-8-14-11-24(12-15(14)9-18(17)25-3)10-13-4-6-16(7-5-13)26-19(20,21)22/h4-7,14-15,17-18H,8-12H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyQCEYBIIRQGDJMT-CYGHRXIMSA-N
XLogP3.37
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 55169790
(1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7051807
(3aR,4R,7aS)-4-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135096750
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
N,N-dimethyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 55626011
3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 91139311
N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 86869704
3-(1,3-dioxolan-2-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 56506045
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
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(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172670141) is (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CO[C@@H]1C[C@H]2CN(Cc3ccc(OC(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-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is QCEYBIIRQGDJMT-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-23(2)17-8-14-11-24(12-15(14)9-18(17)25-3)10-13-4-6-16(7-5-13)26-19(20,21)22/h4-7,14-15,17-18H,8-12H2,1-3H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 372.43 g/mol, XLogP of 3.37, 5 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-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172670141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).