2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide

C16H23F3N8O — CID 42349492

IUPAC2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)Cn2nnnc2CN(C)C(C)C)n1
InChIInChI=1S/C16H23F3N8O/c1-10(2)26(4)8-14-23-24-25-27(14)9-15(28)20-6-5-13-21-11(3)7-12(22-13)16(17,18)19/h7,10H,5-6,8-9H2,1-4H3,(H,20,28)
InChIKeyLYOPSEHTCQMUCL-UHFFFAOYSA-N
MW400.41 g/mol
LogP0.99
Rot. Bonds8

About 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide

2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide (PubChem CID 42349492) has the molecular formula C16H23F3N8O and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide
PubChem CID42349492
Molecular FormulaC16H23F3N8O
Molecular Weight400.41 g/mol
Exact Mass400.19
IUPAC Name2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)Cn2nnnc2CN(C)C(C)C)n1
InChIInChI=1S/C16H23F3N8O/c1-10(2)26(4)8-14-23-24-25-27(14)9-15(28)20-6-5-13-21-11(3)7-12(22-13)16(17,18)19/h7,10H,5-6,8-9H2,1-4H3,(H,20,28)
InChIKeyLYOPSEHTCQMUCL-UHFFFAOYSA-N
XLogP0.99
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide?
The IUPAC name of 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide (CID 42349492) is 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)Cn2nnnc2CN(C)C(C)C)n1.
What is the InChIKey of 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide?
The InChIKey is LYOPSEHTCQMUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N8O/c1-10(2)26(4)8-14-23-24-25-27(14)9-15(28)20-6-5-13-21-11(3)7-12(22-13)16(17,18)19/h7,10H,5-6,8-9H2,1-4H3,(H,20,28).
What are the key properties of 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide?
2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide has a molecular weight of 400.41 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 42349492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).