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

C18H27F3N4O3 — CID 127022815

IUPAC1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@H]3CCC[C@@H](CN(C)C)[C@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-19(2)8-12-5-4-6-13-9-20(10-14(12)13)15-7-16(21-3)18-11-17-15;3-2(4,5)1(6)7/h7,11-14H,4-6,8-10H2,1-3H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyTWHIIVSQKZPFSW-SOIKFHLCSA-N
MW404.43 g/mol
LogP2.53
Rot. Bonds4

About 1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 127022815) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID127022815
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@H]3CCC[C@@H](CN(C)C)[C@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-19(2)8-12-5-4-6-13-9-20(10-14(12)13)15-7-16(21-3)18-11-17-15;3-2(4,5)1(6)7/h7,11-14H,4-6,8-10H2,1-3H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyTWHIIVSQKZPFSW-SOIKFHLCSA-N
XLogP2.53
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 127022815) is 1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@H]3CCC[C@@H](CN(C)C)[C@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is TWHIIVSQKZPFSW-SOIKFHLCSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-19(2)8-12-5-4-6-13-9-20(10-14(12)13)15-7-16(21-3)18-11-17-15;3-2(4,5)1(6)7/h7,11-14H,4-6,8-10H2,1-3H3;(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of 1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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 404.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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 127022815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).