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

C21H22F3N5OS — CID 162663071

IUPAC[3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C21H22F3N5OS/c1-12-9-15(29-20(25-12)26-19(27-29)21(22,23)24)14-6-4-8-28(11-14)18(30)17-10-13-5-2-3-7-16(13)31-17/h9-10,14H,2-8,11H2,1H3
InChIKeyAKRUQABJYHDWTQ-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.41
Rot. Bonds2

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

[3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 162663071) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID162663071
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name[3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C21H22F3N5OS/c1-12-9-15(29-20(25-12)26-19(27-29)21(22,23)24)14-6-4-8-28(11-14)18(30)17-10-13-5-2-3-7-16(13)31-17/h9-10,14H,2-8,11H2,1H3
InChIKeyAKRUQABJYHDWTQ-UHFFFAOYSA-N
XLogP4.41
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 162663071) is [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is AKRUQABJYHDWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-12-9-15(29-20(25-12)26-19(27-29)21(22,23)24)14-6-4-8-28(11-14)18(30)17-10-13-5-2-3-7-16(13)31-17/h9-10,14H,2-8,11H2,1H3.
What are the key properties of [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 449.50 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 162663071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).