4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C20H24ClF4N7O3S — CID 58039999

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(N1CCCC1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C20H24ClF4N7O3S/c21-15-11-14(3-4-16(15)22)27-18-28-17(29-19(30-18)35-12-20(23,24)25)26-13-5-9-32(10-6-13)36(33,34)31-7-1-2-8-31/h3-4,11,13H,1-2,5-10,12H2,(H2,26,27,28,29,30)
InChIKeyNBOHWFBKHIFAHT-UHFFFAOYSA-N
MW553.97 g/mol
LogP3.57
Rot. Bonds8

About 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58039999) has the molecular formula C20H24ClF4N7O3S and a molecular weight of 553.97 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-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-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58039999
Molecular FormulaC20H24ClF4N7O3S
Molecular Weight553.97 g/mol
Exact Mass553.13
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(N1CCCC1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C20H24ClF4N7O3S/c21-15-11-14(3-4-16(15)22)27-18-28-17(29-19(30-18)35-12-20(23,24)25)26-13-5-9-32(10-6-13)36(33,34)31-7-1-2-8-31/h3-4,11,13H,1-2,5-10,12H2,(H2,26,27,28,29,30)
InChIKeyNBOHWFBKHIFAHT-UHFFFAOYSA-N
XLogP3.57
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.97
LogP ≤ 53.57
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-pyrrolidin-1-ylsulfonylpiperidin-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-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58039999) is 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-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-pyrrolidin-1-ylsulfonylpiperidin-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-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is O=S(=O)(N1CCCC1)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-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is NBOHWFBKHIFAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF4N7O3S/c21-15-11-14(3-4-16(15)22)27-18-28-17(29-19(30-18)35-12-20(23,24)25)26-13-5-9-32(10-6-13)36(33,34)31-7-1-2-8-31/h3-4,11,13H,1-2,5-10,12H2,(H2,26,27,28,29,30).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 553.97 g/mol, XLogP of 3.57, 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-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).