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

C24H25ClF4N6O3S — CID 58039624

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)N2CCC(Nc3nc(Nc4ccc(F)c(Cl)c4)nc(OCC(F)(F)F)n3)CC2)cc1C
InChIInChI=1S/C24H25ClF4N6O3S/c1-14-3-5-18(11-15(14)2)39(36,37)35-9-7-16(8-10-35)30-21-32-22(31-17-4-6-20(26)19(25)12-17)34-23(33-21)38-13-24(27,28)29/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyDYPZNZSHIZRAOZ-UHFFFAOYSA-N
MW589.02 g/mol
LogP5.23
Rot. Bonds8

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

4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58039624) has the molecular formula C24H25ClF4N6O3S and a molecular weight of 589.02 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58039624
Molecular FormulaC24H25ClF4N6O3S
Molecular Weight589.02 g/mol
Exact Mass588.13
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)N2CCC(Nc3nc(Nc4ccc(F)c(Cl)c4)nc(OCC(F)(F)F)n3)CC2)cc1C
InChIInChI=1S/C24H25ClF4N6O3S/c1-14-3-5-18(11-15(14)2)39(36,37)35-9-7-16(8-10-35)30-21-32-22(31-17-4-6-20(26)19(25)12-17)34-23(33-21)38-13-24(27,28)29/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyDYPZNZSHIZRAOZ-UHFFFAOYSA-N
XLogP5.23
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 55.23
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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58039624) is 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is Cc1ccc(S(=O)(=O)N2CCC(Nc3nc(Nc4ccc(F)c(Cl)c4)nc(OCC(F)(F)F)n3)CC2)cc1C.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is DYPZNZSHIZRAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N6O3S/c1-14-3-5-18(11-15(14)2)39(36,37)35-9-7-16(8-10-35)30-21-32-22(31-17-4-6-20(26)19(25)12-17)34-23(33-21)38-13-24(27,28)29/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 589.02 g/mol, XLogP of 5.23, 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-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).