1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane

C22H28F3N5O3S — CID 160594003

IUPAC1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane
SMILESC.CN(C(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C21H24F3N5O3S.CH4/c1-28(16-7-9-29(10-8-16)33(31,32)17-5-6-17)20(30)27-19-13-25-18(12-26-19)14-3-2-4-15(11-14)21(22,23)24;/h2-4,11-13,16-17H,5-10H2,1H3,(H,26,27,30);1H4
InChIKeyRDJUXRFHFSJXPO-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.22
Rot. Bonds5

About 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane

1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane (PubChem CID 160594003) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane.

Molecular Properties

Compound Name1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane
PubChem CID160594003
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC Name1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane
SMILESC.CN(C(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C21H24F3N5O3S.CH4/c1-28(16-7-9-29(10-8-16)33(31,32)17-5-6-17)20(30)27-19-13-25-18(12-26-19)14-3-2-4-15(11-14)21(22,23)24;/h2-4,11-13,16-17H,5-10H2,1H3,(H,26,27,30);1H4
InChIKeyRDJUXRFHFSJXPO-UHFFFAOYSA-N
XLogP4.22
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane?
The IUPAC name of 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane (CID 160594003) is 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane.
What is the SMILES notation for 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane?
The canonical SMILES for 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane is C.CN(C(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1)C1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane?
The InChIKey is RDJUXRFHFSJXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3S.CH4/c1-28(16-7-9-29(10-8-16)33(31,32)17-5-6-17)20(30)27-19-13-25-18(12-26-19)14-3-2-4-15(11-14)21(22,23)24;/h2-4,11-13,16-17H,5-10H2,1H3,(H,26,27,30);1H4.
What are the key properties of 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane?
1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane has a molecular weight of 499.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea;methane is sourced from PubChem (CID 160594003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).