3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea

C22H26Cl2F3N5O — CID 118354320

IUPAC3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)NC(c2ccc(-c3cnccn3)c(Cl)c2Cl)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C22H26Cl2F3N5O/c1-21(2)12-31(3)10-7-16(21)32(4)20(33)30-19(22(25,26)27)14-6-5-13(17(23)18(14)24)15-11-28-8-9-29-15/h5-6,8-9,11,16,19H,7,10,12H2,1-4H3,(H,30,33)
InChIKeyITJRUTXTYVZOPZ-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.43
Rot. Bonds4

About 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea

3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea (PubChem CID 118354320) has the molecular formula C22H26Cl2F3N5O and a molecular weight of 504.38 g/mol. Its IUPAC name is 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea
PubChem CID118354320
Molecular FormulaC22H26Cl2F3N5O
Molecular Weight504.38 g/mol
Exact Mass503.15
IUPAC Name3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)NC(c2ccc(-c3cnccn3)c(Cl)c2Cl)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C22H26Cl2F3N5O/c1-21(2)12-31(3)10-7-16(21)32(4)20(33)30-19(22(25,26)27)14-6-5-13(17(23)18(14)24)15-11-28-8-9-29-15/h5-6,8-9,11,16,19H,7,10,12H2,1-4H3,(H,30,33)
InChIKeyITJRUTXTYVZOPZ-UHFFFAOYSA-N
XLogP5.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea (CID 118354320) is 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea is CN1CCC(N(C)C(=O)NC(c2ccc(-c3cnccn3)c(Cl)c2Cl)C(F)(F)F)C(C)(C)C1.
What is the InChIKey of 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea?
The InChIKey is ITJRUTXTYVZOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2F3N5O/c1-21(2)12-31(3)10-7-16(21)32(4)20(33)30-19(22(25,26)27)14-6-5-13(17(23)18(14)24)15-11-28-8-9-29-15/h5-6,8-9,11,16,19H,7,10,12H2,1-4H3,(H,30,33).
What are the key properties of 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea?
3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea has a molecular weight of 504.38 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)-2,2,2-trifluoroethyl]-1-methyl-1-(1,3,3-trimethylpiperidin-4-yl)urea is sourced from PubChem (CID 118354320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).