5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine

C21H25FN6O3S — CID 25176035

IUPAC5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(n3cnc(COc4ccc(S(C)(=O)=O)cc4F)n3)CC2)nc1
InChIInChI=1S/C21H25FN6O3S/c1-3-15-11-23-21(24-12-15)27-8-6-16(7-9-27)28-14-25-20(26-28)13-31-19-5-4-17(10-18(19)22)32(2,29)30/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3
InChIKeyGIWSNPXXOOQJAK-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.59
Rot. Bonds7

About 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine (PubChem CID 25176035) has the molecular formula C21H25FN6O3S and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine
PubChem CID25176035
Molecular FormulaC21H25FN6O3S
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(n3cnc(COc4ccc(S(C)(=O)=O)cc4F)n3)CC2)nc1
InChIInChI=1S/C21H25FN6O3S/c1-3-15-11-23-21(24-12-15)27-8-6-16(7-9-27)28-14-25-20(26-28)13-31-19-5-4-17(10-18(19)22)32(2,29)30/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3
InChIKeyGIWSNPXXOOQJAK-UHFFFAOYSA-N
XLogP2.59
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine (CID 25176035) is 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC(n3cnc(COc4ccc(S(C)(=O)=O)cc4F)n3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine?
The InChIKey is GIWSNPXXOOQJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3S/c1-3-15-11-23-21(24-12-15)27-8-6-16(7-9-27)28-14-25-20(26-28)13-31-19-5-4-17(10-18(19)22)32(2,29)30/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine has a molecular weight of 460.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[3-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 25176035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).