4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide

C18H22ClF4N7O3S — CID 58039908

IUPAC4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H22ClF4N7O3S/c1-29(2)34(31,32)30-7-5-11(6-8-30)24-15-26-16(25-12-3-4-14(20)13(19)9-12)28-17(27-15)33-10-18(21,22)23/h3-4,9,11H,5-8,10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyLXDKDKBYBFBKDP-UHFFFAOYSA-N
MW527.93 g/mol
LogP3.03
Rot. Bonds8

About 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide

4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 58039908) has the molecular formula C18H22ClF4N7O3S and a molecular weight of 527.93 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID58039908
Molecular FormulaC18H22ClF4N7O3S
Molecular Weight527.93 g/mol
Exact Mass527.11
IUPAC Name4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H22ClF4N7O3S/c1-29(2)34(31,32)30-7-5-11(6-8-30)24-15-26-16(25-12-3-4-14(20)13(19)9-12)28-17(27-15)33-10-18(21,22)23/h3-4,9,11H,5-8,10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyLXDKDKBYBFBKDP-UHFFFAOYSA-N
XLogP3.03
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.93
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide (CID 58039908) is 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is LXDKDKBYBFBKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF4N7O3S/c1-29(2)34(31,32)30-7-5-11(6-8-30)24-15-26-16(25-12-3-4-14(20)13(19)9-12)28-17(27-15)33-10-18(21,22)23/h3-4,9,11H,5-8,10H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 527.93 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 58039908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).