2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one

C19H27F3N4O — CID 72845991

IUPAC2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2CC3(CCCN(CCCC(F)(F)F)C3)CCC2=O)cn1
InChIInChI=1S/C19H27F3N4O/c1-15-10-24-16(11-23-15)12-26-14-18(7-4-17(26)27)5-2-8-25(13-18)9-3-6-19(20,21)22/h10-11H,2-9,12-14H2,1H3
InChIKeyJHFZNKPGSCPBNS-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.33
Rot. Bonds5

About 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one

2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72845991) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72845991
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2CC3(CCCN(CCCC(F)(F)F)C3)CCC2=O)cn1
InChIInChI=1S/C19H27F3N4O/c1-15-10-24-16(11-23-15)12-26-14-18(7-4-17(26)27)5-2-8-25(13-18)9-3-6-19(20,21)22/h10-11H,2-9,12-14H2,1H3
InChIKeyJHFZNKPGSCPBNS-UHFFFAOYSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72845991) is 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1cnc(CN2CC3(CCCN(CCCC(F)(F)F)C3)CCC2=O)cn1.
What is the InChIKey of 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is JHFZNKPGSCPBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-15-10-24-16(11-23-15)12-26-14-18(7-4-17(26)27)5-2-8-25(13-18)9-3-6-19(20,21)22/h10-11H,2-9,12-14H2,1H3.
What are the key properties of 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72845991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).