2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine

C19H20F3N7O3S — CID 25174428

IUPAC2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine
SMILESCc1ncccc1OCc1cnn(C2CCN(S(=O)(=O)c3ncc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C19H20F3N7O3S/c1-13-17(3-2-6-23-13)32-12-15-11-26-29(27-15)16-4-7-28(8-5-16)33(30,31)18-24-9-14(10-25-18)19(20,21)22/h2-3,6,9-11,16H,4-5,7-8,12H2,1H3
InChIKeyGCNFAUHYRFCIFC-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.40
Rot. Bonds6

About 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine

2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine (PubChem CID 25174428) has the molecular formula C19H20F3N7O3S and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine
PubChem CID25174428
Molecular FormulaC19H20F3N7O3S
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Name2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine
SMILESCc1ncccc1OCc1cnn(C2CCN(S(=O)(=O)c3ncc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C19H20F3N7O3S/c1-13-17(3-2-6-23-13)32-12-15-11-26-29(27-15)16-4-7-28(8-5-16)33(30,31)18-24-9-14(10-25-18)19(20,21)22/h2-3,6,9-11,16H,4-5,7-8,12H2,1H3
InChIKeyGCNFAUHYRFCIFC-UHFFFAOYSA-N
XLogP2.40
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine (CID 25174428) is 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine is Cc1ncccc1OCc1cnn(C2CCN(S(=O)(=O)c3ncc(C(F)(F)F)cn3)CC2)n1.
What is the InChIKey of 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is GCNFAUHYRFCIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O3S/c1-13-17(3-2-6-23-13)32-12-15-11-26-29(27-15)16-4-7-28(8-5-16)33(30,31)18-24-9-14(10-25-18)19(20,21)22/h2-3,6,9-11,16H,4-5,7-8,12H2,1H3.
What are the key properties of 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine?
2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 483.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-methyl-3-pyridinyl)oxymethyl]triazol-2-yl]piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 25174428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).