1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 155833207

IUPAC1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@]3(CCC[C@H](CN(C)C)O3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-19(2)10-13-5-4-6-16(22-13)7-8-20(11-16)14-9-15(21-3)18-12-17-14;3-2(4,5)1(6)7/h9,12-13H,4-8,10-11H2,1-3H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyNHCPZOKFYOVLRJ-OALZAMAHSA-N
MW420.43 g/mol
LogP2.20
Rot. Bonds4

About 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 155833207) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID155833207
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@]3(CCC[C@H](CN(C)C)O3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-19(2)10-13-5-4-6-16(22-13)7-8-20(11-16)14-9-15(21-3)18-12-17-14;3-2(4,5)1(6)7/h9,12-13H,4-8,10-11H2,1-3H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyNHCPZOKFYOVLRJ-OALZAMAHSA-N
XLogP2.20
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 155833207) is 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@]3(CCC[C@H](CN(C)C)O3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is NHCPZOKFYOVLRJ-OALZAMAHSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-19(2)10-13-5-4-6-16(22-13)7-8-20(11-16)14-9-15(21-3)18-12-17-14;3-2(4,5)1(6)7/h9,12-13H,4-8,10-11H2,1-3H3;(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).