[2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate

C28H19ClF3N7O5 — CID 118105867

IUPAC[2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(COc1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C28H19ClF3N7O5/c29-17-4-6-22(38-14-34-36-37-38)20(11-17)16-8-18-5-7-23(39(18)24(40)10-16)26-33-12-21(35-26)15-2-1-3-19(9-15)43-13-25(41)44-27(42)28(30,31)32/h1-4,6,8-12,14,23H,5,7,13H2,(H,33,35)/t23-/m0/s1
InChIKeyFNHSUFBHCAZPRJ-QHCPKHFHSA-N
MW625.95 g/mol
LogP4.08
Rot. Bonds7

About [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate

[2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate (PubChem CID 118105867) has the molecular formula C28H19ClF3N7O5 and a molecular weight of 625.95 g/mol. Its IUPAC name is [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate
PubChem CID118105867
Molecular FormulaC28H19ClF3N7O5
Molecular Weight625.95 g/mol
Exact Mass625.11
IUPAC Name[2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(COc1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C28H19ClF3N7O5/c29-17-4-6-22(38-14-34-36-37-38)20(11-17)16-8-18-5-7-23(39(18)24(40)10-16)26-33-12-21(35-26)15-2-1-3-19(9-15)43-13-25(41)44-27(42)28(30,31)32/h1-4,6,8-12,14,23H,5,7,13H2,(H,33,35)/t23-/m0/s1
InChIKeyFNHSUFBHCAZPRJ-QHCPKHFHSA-N
XLogP4.08
TPSA146.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.95
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate (CID 118105867) is [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate is O=C(COc1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is FNHSUFBHCAZPRJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H19ClF3N7O5/c29-17-4-6-22(38-14-34-36-37-38)20(11-17)16-8-18-5-7-23(39(18)24(40)10-16)26-33-12-21(35-26)15-2-1-3-19(9-15)43-13-25(41)44-27(42)28(30,31)32/h1-4,6,8-12,14,23H,5,7,13H2,(H,33,35)/t23-/m0/s1.
What are the key properties of [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate?
[2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 625.95 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118105867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).