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

C21H25ClF4N6O3S — CID 58040458

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-(1-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(C1CCCC1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C21H25ClF4N6O3S/c22-16-11-14(5-6-17(16)23)28-19-29-18(30-20(31-19)35-12-21(24,25)26)27-13-7-9-32(10-8-13)36(33,34)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H2,27,28,29,30,31)
InChIKeyFQUAMXYTIGBXMY-UHFFFAOYSA-N
MW552.98 g/mol
LogP4.50
Rot. Bonds8

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

4-N-(3-chloro-4-fluorophenyl)-2-N-(1-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58040458) has the molecular formula C21H25ClF4N6O3S and a molecular weight of 552.98 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-cyclopentylsulfonylpiperidin-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-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58040458
Molecular FormulaC21H25ClF4N6O3S
Molecular Weight552.98 g/mol
Exact Mass552.13
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-(1-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(C1CCCC1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C21H25ClF4N6O3S/c22-16-11-14(5-6-17(16)23)28-19-29-18(30-20(31-19)35-12-21(24,25)26)27-13-7-9-32(10-8-13)36(33,34)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H2,27,28,29,30,31)
InChIKeyFQUAMXYTIGBXMY-UHFFFAOYSA-N
XLogP4.50
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.98
LogP ≤ 54.50
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-cyclopentylsulfonylpiperidin-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-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58040458) is 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-cyclopentylsulfonylpiperidin-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-cyclopentylsulfonylpiperidin-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-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is O=S(=O)(C1CCCC1)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-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is FQUAMXYTIGBXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF4N6O3S/c22-16-11-14(5-6-17(16)23)28-19-29-18(30-20(31-19)35-12-21(24,25)26)27-13-7-9-32(10-8-13)36(33,34)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H2,27,28,29,30,31).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 552.98 g/mol, XLogP of 4.50, 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-cyclopentylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58040458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).