5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H22F3N5O2 — CID 98285766

IUPAC5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCO[C@@]1(C)C[C@H](N(C)Cc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)C1(C)C
InChIInChI=1S/C16H22F3N5O2/c1-14(2)10(7-15(14,3)26-5)23(4)8-9-6-11(25)24-13(20-9)21-12(22-24)16(17,18)19/h6,10H,7-8H2,1-5H3,(H,20,21,22)/t10-,15-/m0/s1
InChIKeyZEBXXVAGVWDLKQ-BONVTDFDSA-N
MW373.38 g/mol
LogP2.07
Rot. Bonds4

About 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 98285766) has the molecular formula C16H22F3N5O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID98285766
Molecular FormulaC16H22F3N5O2
Molecular Weight373.38 g/mol
Exact Mass373.17
IUPAC Name5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCO[C@@]1(C)C[C@H](N(C)Cc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)C1(C)C
InChIInChI=1S/C16H22F3N5O2/c1-14(2)10(7-15(14,3)26-5)23(4)8-9-6-11(25)24-13(20-9)21-12(22-24)16(17,18)19/h6,10H,7-8H2,1-5H3,(H,20,21,22)/t10-,15-/m0/s1
InChIKeyZEBXXVAGVWDLKQ-BONVTDFDSA-N
XLogP2.07
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 98285766) is 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CO[C@@]1(C)C[C@H](N(C)Cc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)C1(C)C.
What is the InChIKey of 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZEBXXVAGVWDLKQ-BONVTDFDSA-N. The full InChI is InChI=1S/C16H22F3N5O2/c1-14(2)10(7-15(14,3)26-5)23(4)8-9-6-11(25)24-13(20-9)21-12(22-24)16(17,18)19/h6,10H,7-8H2,1-5H3,(H,20,21,22)/t10-,15-/m0/s1.
What are the key properties of 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 373.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-methylamino]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98285766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).