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

C22H23F3N6O3S — CID 58039611

IUPAC4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccc(F)c(F)c2)nc(NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H23F3N6O3S/c1-2-34-22-29-20(28-21(30-22)27-16-5-8-18(24)19(25)13-16)26-15-9-11-31(12-10-15)35(32,33)17-6-3-14(23)4-7-17/h3-8,13,15H,2,9-12H2,1H3,(H2,26,27,28,29,30)
InChIKeyVUNIODWBUCBMNV-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.70
Rot. Bonds8

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

4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039611) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine
PubChem CID58039611
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccc(F)c(F)c2)nc(NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H23F3N6O3S/c1-2-34-22-29-20(28-21(30-22)27-16-5-8-18(24)19(25)13-16)26-15-9-11-31(12-10-15)35(32,33)17-6-3-14(23)4-7-17/h3-8,13,15H,2,9-12H2,1H3,(H2,26,27,28,29,30)
InChIKeyVUNIODWBUCBMNV-UHFFFAOYSA-N
XLogP3.70
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine (CID 58039611) is 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine is CCOc1nc(Nc2ccc(F)c(F)c2)nc(NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is VUNIODWBUCBMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-2-34-22-29-20(28-21(30-22)27-16-5-8-18(24)19(25)13-16)26-15-9-11-31(12-10-15)35(32,33)17-6-3-14(23)4-7-17/h3-8,13,15H,2,9-12H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine?
4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 508.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-difluorophenyl)-6-ethoxy-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).