4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C22H20ClF5N6O3S — CID 58039481

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C22H20ClF5N6O3S/c23-17-11-15(3-6-18(17)25)30-20-31-19(32-21(33-20)37-12-22(26,27)28)29-14-7-9-34(10-8-14)38(35,36)16-4-1-13(24)2-5-16/h1-6,11,14H,7-10,12H2,(H2,29,30,31,32,33)
InChIKeyJZXRGNQGFIMSJH-UHFFFAOYSA-N
MW578.95 g/mol
LogP4.75
Rot. Bonds8

About 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58039481) has the molecular formula C22H20ClF5N6O3S and a molecular weight of 578.95 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58039481
Molecular FormulaC22H20ClF5N6O3S
Molecular Weight578.95 g/mol
Exact Mass578.09
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C22H20ClF5N6O3S/c23-17-11-15(3-6-18(17)25)30-20-31-19(32-21(33-20)37-12-22(26,27)28)29-14-7-9-34(10-8-14)38(35,36)16-4-1-13(24)2-5-16/h1-6,11,14H,7-10,12H2,(H2,29,30,31,32,33)
InChIKeyJZXRGNQGFIMSJH-UHFFFAOYSA-N
XLogP4.75
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.95
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58039481) is 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is O=S(=O)(c1ccc(F)cc1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is JZXRGNQGFIMSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF5N6O3S/c23-17-11-15(3-6-18(17)25)30-20-31-19(32-21(33-20)37-12-22(26,27)28)29-14-7-9-34(10-8-14)38(35,36)16-4-1-13(24)2-5-16/h1-6,11,14H,7-10,12H2,(H2,29,30,31,32,33).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 578.95 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).