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

C17H16ClF7N6O3S — CID 58039433

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1)C(F)(F)F
InChIInChI=1S/C17H16ClF7N6O3S/c18-11-7-10(1-2-12(11)19)27-14-28-13(29-15(30-14)34-8-16(20,21)22)26-9-3-5-31(6-4-9)35(32,33)17(23,24)25/h1-2,7,9H,3-6,8H2,(H2,26,27,28,29,30)
InChIKeyJIJMYNZCZWSOCC-UHFFFAOYSA-N
MW552.86 g/mol
LogP4.07
Rot. Bonds7

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

4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039433) has the molecular formula C17H16ClF7N6O3S and a molecular weight of 552.86 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
PubChem CID58039433
Molecular FormulaC17H16ClF7N6O3S
Molecular Weight552.86 g/mol
Exact Mass552.06
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1)C(F)(F)F
InChIInChI=1S/C17H16ClF7N6O3S/c18-11-7-10(1-2-12(11)19)27-14-28-13(29-15(30-14)34-8-16(20,21)22)26-9-3-5-31(6-4-9)35(32,33)17(23,24)25/h1-2,7,9H,3-6,8H2,(H2,26,27,28,29,30)
InChIKeyJIJMYNZCZWSOCC-UHFFFAOYSA-N
XLogP4.07
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129285968
CID 129304807
CID 129304807
N2-(3-chloro-4-fluorophenyl)-N4-(4-fluorophenyl)-6-morpholino-1,3,5-triazine-2,4-diamine
CID 18580207
N-(3-chloro-4-fluorophenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 7386929
N2-(3-chloro-4-fluorophenyl)-N4-(3-fluorophenyl)-6-morpholino-1,3,5-triazine-2,4-diamine
CID 18580206
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-propyl-1,3,5-triazine-2,4-diamine
CID 44198554
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
CID 44198812
2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039303
4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039481
6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039501
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039531
N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 58039542

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine (CID 58039433) is 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine is O=S(=O)(N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1)C(F)(F)F.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JIJMYNZCZWSOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF7N6O3S/c18-11-7-10(1-2-12(11)19)27-14-28-13(29-15(30-14)34-8-16(20,21)22)26-9-3-5-31(6-4-9)35(32,33)17(23,24)25/h1-2,7,9H,3-6,8H2,(H2,26,27,28,29,30).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 552.86 g/mol, XLogP of 4.07, 7 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)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).