1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)

C17H23F6N3O5 — CID 146064748

IUPAC1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(C2CCOCC2)n1CC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.2C2HF3O2/c1-10-6-15-13(12-2-4-17-5-3-12)16(10)9-11-7-14-8-11;2*3-2(4,5)1(6)7/h6,11-12,14H,2-5,7-9H2,1H3;2*(H,6,7)
InChIKeyHXOYNLUGXKXCQE-UHFFFAOYSA-N
MW463.38 g/mol
LogP2.57
Rot. Bonds3

About 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)

1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 146064748) has the molecular formula C17H23F6N3O5 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID146064748
Molecular FormulaC17H23F6N3O5
Molecular Weight463.38 g/mol
Exact Mass463.15
IUPAC Name1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(C2CCOCC2)n1CC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.2C2HF3O2/c1-10-6-15-13(12-2-4-17-5-3-12)16(10)9-11-7-14-8-11;2*3-2(4,5)1(6)7/h6,11-12,14H,2-5,7-9H2,1H3;2*(H,6,7)
InChIKeyHXOYNLUGXKXCQE-UHFFFAOYSA-N
XLogP2.57
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid) (CID 146064748) is 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(C2CCOCC2)n1CC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HXOYNLUGXKXCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.2C2HF3O2/c1-10-6-15-13(12-2-4-17-5-3-12)16(10)9-11-7-14-8-11;2*3-2(4,5)1(6)7/h6,11-12,14H,2-5,7-9H2,1H3;2*(H,6,7).
What are the key properties of 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)?
1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 463.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 146064748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).