3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one

C18H21F3N4OS — CID 139509490

IUPAC3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one
SMILESCC1(CN)CCN(c2ncc(Sc3ccccc3C(F)(F)F)[nH]c2=O)CC1
InChIInChI=1S/C18H21F3N4OS/c1-17(11-22)6-8-25(9-7-17)15-16(26)24-14(10-23-15)27-13-5-3-2-4-12(13)18(19,20)21/h2-5,10H,6-9,11,22H2,1H3,(H,24,26)
InChIKeyVCHHVKLUGGQAET-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.51
Rot. Bonds4

About 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one

3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one (PubChem CID 139509490) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one
PubChem CID139509490
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one
SMILESCC1(CN)CCN(c2ncc(Sc3ccccc3C(F)(F)F)[nH]c2=O)CC1
InChIInChI=1S/C18H21F3N4OS/c1-17(11-22)6-8-25(9-7-17)15-16(26)24-14(10-23-15)27-13-5-3-2-4-12(13)18(19,20)21/h2-5,10H,6-9,11,22H2,1H3,(H,24,26)
InChIKeyVCHHVKLUGGQAET-UHFFFAOYSA-N
XLogP3.51
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one?
The IUPAC name of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one (CID 139509490) is 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one?
The canonical SMILES for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one is CC1(CN)CCN(c2ncc(Sc3ccccc3C(F)(F)F)[nH]c2=O)CC1.
What is the InChIKey of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one?
The InChIKey is VCHHVKLUGGQAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-17(11-22)6-8-25(9-7-17)15-16(26)24-14(10-23-15)27-13-5-3-2-4-12(13)18(19,20)21/h2-5,10H,6-9,11,22H2,1H3,(H,24,26).
What are the key properties of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one?
3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one has a molecular weight of 398.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one is sourced from PubChem (CID 139509490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).