4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine

C22H20ClF3N4O2S — CID 54580033

IUPAC4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H20ClF3N4O2S/c23-17-6-4-15(5-7-17)20-8-11-27-21(29-20)28-18-9-12-30(13-10-18)33(31,32)19-3-1-2-16(14-19)22(24,25)26/h1-8,11,14,18H,9-10,12-13H2,(H,27,28,29)
InChIKeyZNUYWJWKCIPXFC-UHFFFAOYSA-N
MW496.94 g/mol
LogP5.08
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine

4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 54580033) has the molecular formula C22H20ClF3N4O2S and a molecular weight of 496.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID54580033
Molecular FormulaC22H20ClF3N4O2S
Molecular Weight496.94 g/mol
Exact Mass496.09
IUPAC Name4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H20ClF3N4O2S/c23-17-6-4-15(5-7-17)20-8-11-27-21(29-20)28-18-9-12-30(13-10-18)33(31,32)19-3-1-2-16(14-19)22(24,25)26/h1-8,11,14,18H,9-10,12-13H2,(H,27,28,29)
InChIKeyZNUYWJWKCIPXFC-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

Analyze 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 54580033) is 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is ZNUYWJWKCIPXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2S/c23-17-6-4-15(5-7-17)20-8-11-27-21(29-20)28-18-9-12-30(13-10-18)33(31,32)19-3-1-2-16(14-19)22(24,25)26/h1-8,11,14,18H,9-10,12-13H2,(H,27,28,29).
What are the key properties of 4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[1-[3-(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-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 54580033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).