N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide

C23H15F6N3O3S — CID 142086305

IUPACN-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide
SMILESCCc1[nH]nc2ccc(Oc3c(C(F)(F)F)cc(NC(=O)C(=O)c4cccs4)cc3C(F)(F)F)cc12
InChIInChI=1S/C23H15F6N3O3S/c1-2-16-13-10-12(5-6-17(13)32-31-16)35-20-14(22(24,25)26)8-11(9-15(20)23(27,28)29)30-21(34)19(33)18-4-3-7-36-18/h3-10H,2H2,1H3,(H,30,34)(H,31,32)
InChIKeyJARGELMHJDBUQX-UHFFFAOYSA-N
MW527.45 g/mol
LogP6.84
Rot. Bonds6

About N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide

N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide (PubChem CID 142086305) has the molecular formula C23H15F6N3O3S and a molecular weight of 527.45 g/mol. Its IUPAC name is N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide
PubChem CID142086305
Molecular FormulaC23H15F6N3O3S
Molecular Weight527.45 g/mol
Exact Mass527.07
IUPAC NameN-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide
SMILESCCc1[nH]nc2ccc(Oc3c(C(F)(F)F)cc(NC(=O)C(=O)c4cccs4)cc3C(F)(F)F)cc12
InChIInChI=1S/C23H15F6N3O3S/c1-2-16-13-10-12(5-6-17(13)32-31-16)35-20-14(22(24,25)26)8-11(9-15(20)23(27,28)29)30-21(34)19(33)18-4-3-7-36-18/h3-10H,2H2,1H3,(H,30,34)(H,31,32)
InChIKeyJARGELMHJDBUQX-UHFFFAOYSA-N
XLogP6.84
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide (CID 142086305) is N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide is CCc1[nH]nc2ccc(Oc3c(C(F)(F)F)cc(NC(=O)C(=O)c4cccs4)cc3C(F)(F)F)cc12.
What is the InChIKey of N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The InChIKey is JARGELMHJDBUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3O3S/c1-2-16-13-10-12(5-6-17(13)32-31-16)35-20-14(22(24,25)26)8-11(9-15(20)23(27,28)29)30-21(34)19(33)18-4-3-7-36-18/h3-10H,2H2,1H3,(H,30,34)(H,31,32).
What are the key properties of N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide?
N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide has a molecular weight of 527.45 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide is sourced from PubChem (CID 142086305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).