4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

C20H20F3N5OS — CID 162671029

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C20H20F3N5OS/c21-20(22,23)17-9-14(28-19(26-17)24-11-25-28)13-5-3-7-27(10-13)18(29)16-8-12-4-1-2-6-15(12)30-16/h8-9,11,13H,1-7,10H2
InChIKeyCFGPEAHYFLTJPO-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.10
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 162671029) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID162671029
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C20H20F3N5OS/c21-20(22,23)17-9-14(28-19(26-17)24-11-25-28)13-5-3-7-27(10-13)18(29)16-8-12-4-1-2-6-15(12)30-16/h8-9,11,13H,1-7,10H2
InChIKeyCFGPEAHYFLTJPO-UHFFFAOYSA-N
XLogP4.10
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 162671029) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)(F)F)nc3ncnn23)C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is CFGPEAHYFLTJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c21-20(22,23)17-9-14(28-19(26-17)24-11-25-28)13-5-3-7-27(10-13)18(29)16-8-12-4-1-2-6-15(12)30-16/h8-9,11,13H,1-7,10H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 435.48 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162671029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).