N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide

C22H22F5N5O3S — CID 162601089

IUPACN-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide
SMILESCC(C)C(F)(F)c1cccc(Nc2nc(OCC(F)(F)F)nc(-c3cccc(NS(C)(=O)=O)c3)n2)c1
InChIInChI=1S/C22H22F5N5O3S/c1-13(2)22(26,27)15-7-5-8-16(11-15)28-19-29-18(30-20(31-19)35-12-21(23,24)25)14-6-4-9-17(10-14)32-36(3,33)34/h4-11,13,32H,12H2,1-3H3,(H,28,29,30,31)
InChIKeyQJLAHDJRJASAJT-UHFFFAOYSA-N
MW531.51 g/mol
LogP5.34
Rot. Bonds9

About N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide

N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide (PubChem CID 162601089) has the molecular formula C22H22F5N5O3S and a molecular weight of 531.51 g/mol. Its IUPAC name is N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide
PubChem CID162601089
Molecular FormulaC22H22F5N5O3S
Molecular Weight531.51 g/mol
Exact Mass531.14
IUPAC NameN-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide
SMILESCC(C)C(F)(F)c1cccc(Nc2nc(OCC(F)(F)F)nc(-c3cccc(NS(C)(=O)=O)c3)n2)c1
InChIInChI=1S/C22H22F5N5O3S/c1-13(2)22(26,27)15-7-5-8-16(11-15)28-19-29-18(30-20(31-19)35-12-21(23,24)25)14-6-4-9-17(10-14)32-36(3,33)34/h4-11,13,32H,12H2,1-3H3,(H,28,29,30,31)
InChIKeyQJLAHDJRJASAJT-UHFFFAOYSA-N
XLogP5.34
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide (CID 162601089) is N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide is CC(C)C(F)(F)c1cccc(Nc2nc(OCC(F)(F)F)nc(-c3cccc(NS(C)(=O)=O)c3)n2)c1.
What is the InChIKey of N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide?
The InChIKey is QJLAHDJRJASAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O3S/c1-13(2)22(26,27)15-7-5-8-16(11-15)28-19-29-18(30-20(31-19)35-12-21(23,24)25)14-6-4-9-17(10-14)32-36(3,33)34/h4-11,13,32H,12H2,1-3H3,(H,28,29,30,31).
What are the key properties of N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide?
N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide has a molecular weight of 531.51 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(1,1-difluoro-2-methylpropyl)anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162601089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).