2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)

C29H20ClF11N6O7 — CID 10328032

IUPAC2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)
SMILESFC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-[n+]3cnc[nH]3)[nH+]c12)c1cccc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H17ClF2N6O.3C2HF3O2/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20;3*3-2(4,5)1(6)7/h1-10,13-14,29H,11-12H2;3*(H,6,7)
InChIKeyRHXVGVIXLKCFLG-UHFFFAOYSA-N
MW808.94 g/mol
LogP1.40
Rot. Bonds7

About 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)

2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate) (PubChem CID 10328032) has the molecular formula C29H20ClF11N6O7 and a molecular weight of 808.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)
PubChem CID10328032
Molecular FormulaC29H20ClF11N6O7
Molecular Weight808.94 g/mol
Exact Mass808.09
IUPAC Name2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)
SMILESFC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-[n+]3cnc[nH]3)[nH+]c12)c1cccc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H17ClF2N6O.3C2HF3O2/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20;3*3-2(4,5)1(6)7/h1-10,13-14,29H,11-12H2;3*(H,6,7)
InChIKeyRHXVGVIXLKCFLG-UHFFFAOYSA-N
XLogP1.40
TPSA206.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.94
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2-piperidin-2-yl-ethyl)-amine
CID 9954791
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 10004800
(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-ylamino]-ethyl}-piperidin-1-yl)-acetic acid
CID 10051489
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-{2-[1-(2,2-difluoro-ethyl)-piperidin-2-yl]-ethyl}-amine
CID 10074752
(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-ylamino]-ethyl}-piperidin-1-yl)-acetic acid ethyl ester
CID 10098302
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-6-methyl-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 10367956
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-piperidin-2-yl-ethyl)-amine
CID 10390121
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-benzooxazol-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 44404152
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-{2-[1-(2,2,2-trifluoro-ethyl)-piperidin-2-yl]-ethyl}-amine
CID 10052373
(2,2-Difluoro-2-pyridin-2-yl-ethyl)-[2-(2-[1,2,4]triazol-1-yl-benzyl)-benzooxazol-4-yl]-amine
CID 10365507
(2,2-Difluoro-2-piperidin-2-yl-ethyl)-[2-(2-[1,2,4]triazol-1-yl-benzyl)-benzooxazol-4-yl]-amine
CID 10410866
(2,2-Difluoro-2-pyridin-2-yl-ethyl)-[2-(2-tetrazol-1-yl-benzyl)-benzooxazol-4-yl]-amine
CID 44404219

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)?
The IUPAC name of 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate) (CID 10328032) is 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate) is FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-[n+]3cnc[nH]3)[nH+]c12)c1cccc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)?
The InChIKey is RHXVGVIXLKCFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N6O.3C2HF3O2/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20;3*3-2(4,5)1(6)7/h1-10,13-14,29H,11-12H2;3*(H,6,7).
What are the key properties of 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate)?
2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate) has a molecular weight of 808.94 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)-1,3-benzoxazol-3-ium-4-amine;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10328032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).