CID 173172773

C25H22ClF3N4O3 — CID 173172773

IUPAC—
SMILESFC(F)(F)Oc1ccc(C=Cc2nc(COc3ccc(CCCCN4C=[C+]N=N4)cc3)co2)cc1.[Cl-]
InChIInChI=1S/C25H22F3N4O3.ClH/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32;/h4-13,16,18H,1-3,15,17H2;1H/q+1;/p-1
InChIKeyAHSSUMOQJDTESW-UHFFFAOYSA-M
MW518.92 g/mol
LogP3.61
Rot. Bonds11

About CID 173172773

CID 173172773 (PubChem CID 173172773) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol.

Molecular Properties

Compound NameCID 173172773
PubChem CID173172773
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC Name—
SMILESFC(F)(F)Oc1ccc(C=Cc2nc(COc3ccc(CCCCN4C=[C+]N=N4)cc3)co2)cc1.[Cl-]
InChIInChI=1S/C25H22F3N4O3.ClH/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32;/h4-13,16,18H,1-3,15,17H2;1H/q+1;/p-1
InChIKeyAHSSUMOQJDTESW-UHFFFAOYSA-M
XLogP3.61
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.92
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 11670521
2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol
CID 11584540
2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol
CID 69343029
3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol
CID 11504847
2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid
CID 11599403
2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile
CID 11598892
2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 22009756
1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde
CID 22259305
4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 139970287
2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 69112073
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69422665

Frequently Asked Questions

What is the IUPAC name of CID 173172773?
The IUPAC name of CID 173172773 (CID 173172773) is not available.
What is the SMILES notation for CID 173172773?
The canonical SMILES for CID 173172773 is FC(F)(F)Oc1ccc(C=Cc2nc(COc3ccc(CCCCN4C=[C+]N=N4)cc3)co2)cc1.[Cl-].
What is the InChIKey of CID 173172773?
The InChIKey is AHSSUMOQJDTESW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F3N4O3.ClH/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32;/h4-13,16,18H,1-3,15,17H2;1H/q+1;/p-1.
What are the key properties of CID 173172773?
CID 173172773 has a molecular weight of 518.92 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173172773 is sourced from PubChem (CID 173172773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).