N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide

C22H15Cl3FN5O4 — CID 163998066

IUPACN-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccccc1)C(=O)c1c[nH]c2c(-c3nnc(C(Cl)(Cl)Cl)o3)ccc(F)c12
InChIInChI=1S/C22H15Cl3FN5O4/c23-22(24,25)21-31-30-20(35-21)12-6-7-14(26)15-13(10-29-16(12)15)17(32)19(34)28-9-8-27-18(33)11-4-2-1-3-5-11/h1-7,10,29H,8-9H2,(H,27,33)(H,28,34)
InChIKeyUGLQDWJALPVPHP-UHFFFAOYSA-N
MW538.75 g/mol
LogP3.91
Rot. Bonds7

About N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide

N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide (PubChem CID 163998066) has the molecular formula C22H15Cl3FN5O4 and a molecular weight of 538.75 g/mol. Its IUPAC name is N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide
PubChem CID163998066
Molecular FormulaC22H15Cl3FN5O4
Molecular Weight538.75 g/mol
Exact Mass537.02
IUPAC NameN-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccccc1)C(=O)c1c[nH]c2c(-c3nnc(C(Cl)(Cl)Cl)o3)ccc(F)c12
InChIInChI=1S/C22H15Cl3FN5O4/c23-22(24,25)21-31-30-20(35-21)12-6-7-14(26)15-13(10-29-16(12)15)17(32)19(34)28-9-8-27-18(33)11-4-2-1-3-5-11/h1-7,10,29H,8-9H2,(H,27,33)(H,28,34)
InChIKeyUGLQDWJALPVPHP-UHFFFAOYSA-N
XLogP3.91
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.75
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide (CID 163998066) is N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide is O=C(NCCNC(=O)c1ccccc1)C(=O)c1c[nH]c2c(-c3nnc(C(Cl)(Cl)Cl)o3)ccc(F)c12.
What is the InChIKey of N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide?
The InChIKey is UGLQDWJALPVPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3FN5O4/c23-22(24,25)21-31-30-20(35-21)12-6-7-14(26)15-13(10-29-16(12)15)17(32)19(34)28-9-8-27-18(33)11-4-2-1-3-5-11/h1-7,10,29H,8-9H2,(H,27,33)(H,28,34).
What are the key properties of N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide?
N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide has a molecular weight of 538.75 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-fluoro-7-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1H-indol-3-yl]-2-oxoacetyl]amino]ethyl]benzamide is sourced from PubChem (CID 163998066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).