4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide

C18H26F3N5O3S — CID 142824963

IUPAC4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)N2CCN(c3cnc(CCCC(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C18H26F3N5O3S/c19-18(20,21)3-1-2-14-12-24-15(13-23-14)25-6-8-26(9-7-25)30(28)17(16(22)27)4-10-29-11-5-17/h12-13H,1-11H2,(H2,22,27)
InChIKeyJXRQCXCNHNJJLW-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.18
Rot. Bonds7

About 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide

4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide (PubChem CID 142824963) has the molecular formula C18H26F3N5O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide
PubChem CID142824963
Molecular FormulaC18H26F3N5O3S
Molecular Weight449.50 g/mol
Exact Mass449.17
IUPAC Name4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)N2CCN(c3cnc(CCCC(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C18H26F3N5O3S/c19-18(20,21)3-1-2-14-12-24-15(13-23-14)25-6-8-26(9-7-25)30(28)17(16(22)27)4-10-29-11-5-17/h12-13H,1-11H2,(H2,22,27)
InChIKeyJXRQCXCNHNJJLW-UHFFFAOYSA-N
XLogP1.18
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide?
The IUPAC name of 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide (CID 142824963) is 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide is NC(=O)C1(S(=O)N2CCN(c3cnc(CCCC(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide?
The InChIKey is JXRQCXCNHNJJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O3S/c19-18(20,21)3-1-2-14-12-24-15(13-23-14)25-6-8-26(9-7-25)30(28)17(16(22)27)4-10-29-11-5-17/h12-13H,1-11H2,(H2,22,27).
What are the key properties of 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide?
4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide is sourced from PubChem (CID 142824963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).