4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one

C18H19ClF3N5O — CID 172675493

IUPAC4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCn3c(Cc4ccccc4C(F)(F)F)cnc3C2)C1Cl
InChIInChI=1S/C18H19ClF3N5O/c19-16-14(9-24-25-17(16)28)26-5-6-27-12(8-23-15(27)10-26)7-11-3-1-2-4-13(11)18(20,21)22/h1-4,8,14,16,24H,5-7,9-10H2,(H,25,28)
InChIKeyQIFHSEOBJJWNFH-UHFFFAOYSA-N
MW413.83 g/mol
LogP1.92
Rot. Bonds3

About 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one

4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one (PubChem CID 172675493) has the molecular formula C18H19ClF3N5O and a molecular weight of 413.83 g/mol. Its IUPAC name is 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one
PubChem CID172675493
Molecular FormulaC18H19ClF3N5O
Molecular Weight413.83 g/mol
Exact Mass413.12
IUPAC Name4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCn3c(Cc4ccccc4C(F)(F)F)cnc3C2)C1Cl
InChIInChI=1S/C18H19ClF3N5O/c19-16-14(9-24-25-17(16)28)26-5-6-27-12(8-23-15(27)10-26)7-11-3-1-2-4-13(11)18(20,21)22/h1-4,8,14,16,24H,5-7,9-10H2,(H,25,28)
InChIKeyQIFHSEOBJJWNFH-UHFFFAOYSA-N
XLogP1.92
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one?
The IUPAC name of 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one (CID 172675493) is 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one is O=C1NNCC(N2CCn3c(Cc4ccccc4C(F)(F)F)cnc3C2)C1Cl.
What is the InChIKey of 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one?
The InChIKey is QIFHSEOBJJWNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O/c19-16-14(9-24-25-17(16)28)26-5-6-27-12(8-23-15(27)10-26)7-11-3-1-2-4-13(11)18(20,21)22/h1-4,8,14,16,24H,5-7,9-10H2,(H,25,28).
What are the key properties of 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one?
4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one has a molecular weight of 413.83 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one is sourced from PubChem (CID 172675493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).