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

C27H16Cl2F3N7O4 — CID 118105840

IUPAC(2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate
SMILESO=C(OC(=O)C(F)(F)F)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1Cl
InChIInChI=1S/C27H16Cl2F3N7O4/c28-14-4-6-20(38-12-34-36-37-38)18(10-14)13-8-15-5-7-21(39(15)22(40)9-13)24-33-11-19(35-24)16-2-1-3-17(23(16)29)25(41)43-26(42)27(30,31)32/h1-4,6,8-12,21H,5,7H2,(H,33,35)/t21-/m0/s1
InChIKeyJRDKJDZSTUCNPU-NRFANRHFSA-N
MW630.37 g/mol
LogP4.97
Rot. Bonds5

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

(2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate (PubChem CID 118105840) has the molecular formula C27H16Cl2F3N7O4 and a molecular weight of 630.37 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate
PubChem CID118105840
Molecular FormulaC27H16Cl2F3N7O4
Molecular Weight630.37 g/mol
Exact Mass629.06
IUPAC Name(2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate
SMILESO=C(OC(=O)C(F)(F)F)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1Cl
InChIInChI=1S/C27H16Cl2F3N7O4/c28-14-4-6-20(38-12-34-36-37-38)18(10-14)13-8-15-5-7-21(39(15)22(40)9-13)24-33-11-19(35-24)16-2-1-3-17(23(16)29)25(41)43-26(42)27(30,31)32/h1-4,6,8-12,21H,5,7H2,(H,33,35)/t21-/m0/s1
InChIKeyJRDKJDZSTUCNPU-NRFANRHFSA-N
XLogP4.97
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate (CID 118105840) is (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate is O=C(OC(=O)C(F)(F)F)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1Cl.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate?
The InChIKey is JRDKJDZSTUCNPU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H16Cl2F3N7O4/c28-14-4-6-20(38-12-34-36-37-38)18(10-14)13-8-15-5-7-21(39(15)22(40)9-13)24-33-11-19(35-24)16-2-1-3-17(23(16)29)25(41)43-26(42)27(30,31)32/h1-4,6,8-12,21H,5,7H2,(H,33,35)/t21-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate?
(2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate has a molecular weight of 630.37 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate is sourced from PubChem (CID 118105840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).