[9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 118744083

IUPAC[9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-15(2)3-8-21-9-4-18(5-10-21)14-22(11-12-24-18)17(23)16-13-19-6-7-20-16;3-2(4,5)1(6)7/h6-7,13,15H,3-5,8-12,14H2,1-2H3;(H,6,7)
InChIKeyPSCTZYSKTHZEBW-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.46
Rot. Bonds4

About [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744083) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118744083
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name[9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-15(2)3-8-21-9-4-18(5-10-21)14-22(11-12-24-18)17(23)16-13-19-6-7-20-16;3-2(4,5)1(6)7/h6-7,13,15H,3-5,8-12,14H2,1-2H3;(H,6,7)
InChIKeyPSCTZYSKTHZEBW-UHFFFAOYSA-N
XLogP2.46
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118744083) is [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)CCN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PSCTZYSKTHZEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-15(2)3-8-21-9-4-18(5-10-21)14-22(11-12-24-18)17(23)16-13-19-6-7-20-16;3-2(4,5)1(6)7/h6-7,13,15H,3-5,8-12,14H2,1-2H3;(H,6,7).
What are the key properties of [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3-methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).