1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

C18H24F6N4O2 — CID 127022195

IUPAC1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23F3N4.C2HF3O2/c1-22(2)8-11-4-3-5-12-9-23(10-13(11)12)15-20-7-6-14(21-15)16(17,18)19;3-2(4,5)1(6)7/h6-7,11-13H,3-5,8-10H2,1-2H3;(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyMDNSEHLADPHYAQ-LUHWTZLKSA-N
MW442.40 g/mol
LogP3.54
Rot. Bonds3

About 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 127022195) has the molecular formula C18H24F6N4O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID127022195
Molecular FormulaC18H24F6N4O2
Molecular Weight442.40 g/mol
Exact Mass442.18
IUPAC Name1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23F3N4.C2HF3O2/c1-22(2)8-11-4-3-5-12-9-23(10-13(11)12)15-20-7-6-14(21-15)16(17,18)19;3-2(4,5)1(6)7/h6-7,11-13H,3-5,8-10H2,1-2H3;(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyMDNSEHLADPHYAQ-LUHWTZLKSA-N
XLogP3.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

9-Methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742210
9-Propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742211
1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 95043512
1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127022885
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
CID 127022887
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 127022888
1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 134689447
N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443520
N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443521
N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444292
N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444293
1-(Cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155835662

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 127022195) is 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is CN(C)C[C@@H]1CCC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is MDNSEHLADPHYAQ-LUHWTZLKSA-N. The full InChI is InChI=1S/C16H23F3N4.C2HF3O2/c1-22(2)8-11-4-3-5-12-9-23(10-13(11)12)15-20-7-6-14(21-15)16(17,18)19;3-2(4,5)1(6)7/h6-7,11-13H,3-5,8-10H2,1-2H3;(H,6,7)/t11-,12+,13+;/m0./s1.
What are the key properties of 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 442.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).