N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C19H28F6N4O5 — CID 155841436

IUPACN,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O.2C2HF3O2/c1-17(2)14-8-15(20-12-14)4-6-19(7-5-15)11-13-9-16-18(3)10-13;2*3-2(4,5)1(6)7/h9-10,14H,4-8,11-12H2,1-3H3;2*(H,6,7)
InChIKeyGEJPRBGONGRCHR-UHFFFAOYSA-N
MW506.44 g/mol
LogP2.37
Rot. Bonds3

About N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841436) has the molecular formula C19H28F6N4O5 and a molecular weight of 506.44 g/mol. Its IUPAC name is N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841436
Molecular FormulaC19H28F6N4O5
Molecular Weight506.44 g/mol
Exact Mass506.20
IUPAC NameN,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O.2C2HF3O2/c1-17(2)14-8-15(20-12-14)4-6-19(7-5-15)11-13-9-16-18(3)10-13;2*3-2(4,5)1(6)7/h9-10,14H,4-8,11-12H2,1-3H3;2*(H,6,7)
InChIKeyGEJPRBGONGRCHR-UHFFFAOYSA-N
XLogP2.37
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155841436) is N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)C1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GEJPRBGONGRCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.2C2HF3O2/c1-17(2)14-8-15(20-12-14)4-6-19(7-5-15)11-13-9-16-18(3)10-13;2*3-2(4,5)1(6)7/h9-10,14H,4-8,11-12H2,1-3H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).