2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

C20H30F3N7O2S — CID 11569403

IUPAC2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1nnc(S(=O)(=O)CCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C
InChIInChI=1S/C20H30F3N7O2S/c1-14-26-27-18(28(14)5)33(31,32)12-6-7-29-8-10-30(11-9-29)16-13-15(20(21,22)23)24-17(25-16)19(2,3)4/h13H,6-12H2,1-5H3
InChIKeyALILNIOBMRSIJZ-UHFFFAOYSA-N
MW489.57 g/mol
LogP2.22
Rot. Bonds6

About 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 11569403) has the molecular formula C20H30F3N7O2S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID11569403
Molecular FormulaC20H30F3N7O2S
Molecular Weight489.57 g/mol
Exact Mass489.21
IUPAC Name2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1nnc(S(=O)(=O)CCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C
InChIInChI=1S/C20H30F3N7O2S/c1-14-26-27-18(28(14)5)33(31,32)12-6-7-29-8-10-30(11-9-29)16-13-15(20(21,22)23)24-17(25-16)19(2,3)4/h13H,6-12H2,1-5H3
InChIKeyALILNIOBMRSIJZ-UHFFFAOYSA-N
XLogP2.22
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 11569403) is 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is Cc1nnc(S(=O)(=O)CCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is ALILNIOBMRSIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N7O2S/c1-14-26-27-18(28(14)5)33(31,32)12-6-7-29-8-10-30(11-9-29)16-13-15(20(21,22)23)24-17(25-16)19(2,3)4/h13H,6-12H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 489.57 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 11569403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).