N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide

C20H22F3N7O2S — CID 118166947

IUPACN-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccc(C(F)(F)F)nc4)nn3)CC2)c1
InChIInChI=1S/C20H22F3N7O2S/c1-33(31,32)26-15-3-2-4-17(11-15)29-9-7-28(8-10-29)13-16-14-30(27-25-16)18-5-6-19(24-12-18)20(21,22)23/h2-6,11-12,14,26H,7-10,13H2,1H3
InChIKeyKLBXKUAAADDQEL-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.37
Rot. Bonds6

About N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 118166947) has the molecular formula C20H22F3N7O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID118166947
Molecular FormulaC20H22F3N7O2S
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC NameN-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccc(C(F)(F)F)nc4)nn3)CC2)c1
InChIInChI=1S/C20H22F3N7O2S/c1-33(31,32)26-15-3-2-4-17(11-15)29-9-7-28(8-10-29)13-16-14-30(27-25-16)18-5-6-19(24-12-18)20(21,22)23/h2-6,11-12,14,26H,7-10,13H2,1H3
InChIKeyKLBXKUAAADDQEL-UHFFFAOYSA-N
XLogP2.37
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 118166947) is N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccc(C(F)(F)F)nc4)nn3)CC2)c1.
What is the InChIKey of N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is KLBXKUAAADDQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2S/c1-33(31,32)26-15-3-2-4-17(11-15)29-9-7-28(8-10-29)13-16-14-30(27-25-16)18-5-6-19(24-12-18)20(21,22)23/h2-6,11-12,14,26H,7-10,13H2,1H3.
What are the key properties of N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 481.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118166947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).