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

C16H23F3N4 — CID 134689447

IUPAC1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]21
InChIInChI=1S/C16H23F3N4/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/h6-7,11-13H,3-5,8-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyGTHWMSNHYGWFEL-XQQFMLRXSA-N
MW328.38 g/mol
LogP2.91
Rot. Bonds3

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

1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine (PubChem CID 134689447) has the molecular formula C16H23F3N4 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
PubChem CID134689447
Molecular FormulaC16H23F3N4
Molecular Weight328.38 g/mol
Exact Mass328.19
IUPAC Name1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]21
InChIInChI=1S/C16H23F3N4/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/h6-7,11-13H,3-5,8-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyGTHWMSNHYGWFEL-XQQFMLRXSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
CID 123543863
(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172656851
N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide
CID 121338469
N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 72868639
(3S,4R)-4-propyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 133110613
N-[(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 72858901
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158
N,N-dimethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazol-3-amine
CID 133497553
(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane
CID 124590786
(3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 167790914
N-[[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
CID 97402973
2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 154580624

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 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) is 1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine is CN(C)C[C@@H]1CCC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]21.
What is the InChIKey of 1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is GTHWMSNHYGWFEL-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H23F3N4/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/h6-7,11-13H,3-5,8-10H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of 1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine?
1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 328.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 134689447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).