N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide

C23H20F3N5O2 — CID 164573373

IUPACN'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide
SMILESCCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCC(F)(F)F)c4c3)cn2)cc1
InChIInChI=1S/C23H20F3N5O2/c1-2-14-3-6-17(7-4-14)31-12-16(10-29-31)15-5-8-19-18(9-15)20(11-27-19)30-22(33)21(32)28-13-23(24,25)26/h3-12,27H,2,13H2,1H3,(H,28,32)(H,30,33)
InChIKeyHWOHKTOHEYIMKT-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.20
Rot. Bonds5

About N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide

N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide (PubChem CID 164573373) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide
PubChem CID164573373
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC NameN'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide
SMILESCCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCC(F)(F)F)c4c3)cn2)cc1
InChIInChI=1S/C23H20F3N5O2/c1-2-14-3-6-17(7-4-14)31-12-16(10-29-31)15-5-8-19-18(9-15)20(11-27-19)30-22(33)21(32)28-13-23(24,25)26/h3-12,27H,2,13H2,1H3,(H,28,32)(H,30,33)
InChIKeyHWOHKTOHEYIMKT-UHFFFAOYSA-N
XLogP4.20
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide (CID 164573373) is N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide is CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCC(F)(F)F)c4c3)cn2)cc1.
What is the InChIKey of N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is HWOHKTOHEYIMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-2-14-3-6-17(7-4-14)31-12-16(10-29-31)15-5-8-19-18(9-15)20(11-27-19)30-22(33)21(32)28-13-23(24,25)26/h3-12,27H,2,13H2,1H3,(H,28,32)(H,30,33).
What are the key properties of N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide?
N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 455.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 164573373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).