4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine

C22H20ClF3N4O2S — CID 54581024

IUPAC4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H20ClF3N4O2S/c23-16-7-5-15(6-8-16)19-9-12-27-21(29-19)28-17-10-13-30(14-11-17)33(31,32)20-4-2-1-3-18(20)22(24,25)26/h1-9,12,17H,10-11,13-14H2,(H,27,28,29)
InChIKeyUYEXTDKDJLZEQF-UHFFFAOYSA-N
MW496.94 g/mol
LogP5.08
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine

4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 54581024) has the molecular formula C22H20ClF3N4O2S and a molecular weight of 496.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID54581024
Molecular FormulaC22H20ClF3N4O2S
Molecular Weight496.94 g/mol
Exact Mass496.09
IUPAC Name4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H20ClF3N4O2S/c23-16-7-5-15(6-8-16)19-9-12-27-21(29-19)28-17-10-13-30(14-11-17)33(31,32)20-4-2-1-3-18(20)22(24,25)26/h1-9,12,17H,10-11,13-14H2,(H,27,28,29)
InChIKeyUYEXTDKDJLZEQF-UHFFFAOYSA-N
XLogP5.08
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.94
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 54581024) is 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine is O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is UYEXTDKDJLZEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2S/c23-16-7-5-15(6-8-16)19-9-12-27-21(29-19)28-17-10-13-30(14-11-17)33(31,32)20-4-2-1-3-18(20)22(24,25)26/h1-9,12,17H,10-11,13-14H2,(H,27,28,29).
What are the key properties of 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 496.94 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 54581024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).