3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide

C20H13BrF3N3O2S — CID 25263088

IUPAC3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESNC(=O)c1sc(-n2cnc3ccc(C(F)(F)F)cc32)cc1OCc1ccccc1Br
InChIInChI=1S/C20H13BrF3N3O2S/c21-13-4-2-1-3-11(13)9-29-16-8-17(30-18(16)19(25)28)27-10-26-14-6-5-12(7-15(14)27)20(22,23)24/h1-8,10H,9H2,(H2,25,28)
InChIKeyLOKKVFGDJAVMLU-UHFFFAOYSA-N
MW496.31 g/mol
LogP5.55
Rot. Bonds5

About 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide

3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 25263088) has the molecular formula C20H13BrF3N3O2S and a molecular weight of 496.31 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID25263088
Molecular FormulaC20H13BrF3N3O2S
Molecular Weight496.31 g/mol
Exact Mass494.99
IUPAC Name3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESNC(=O)c1sc(-n2cnc3ccc(C(F)(F)F)cc32)cc1OCc1ccccc1Br
InChIInChI=1S/C20H13BrF3N3O2S/c21-13-4-2-1-3-11(13)9-29-16-8-17(30-18(16)19(25)28)27-10-26-14-6-5-12(7-15(14)27)20(22,23)24/h1-8,10H,9H2,(H2,25,28)
InChIKeyLOKKVFGDJAVMLU-UHFFFAOYSA-N
XLogP5.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.31
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide (CID 25263088) is 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide is NC(=O)c1sc(-n2cnc3ccc(C(F)(F)F)cc32)cc1OCc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is LOKKVFGDJAVMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3N3O2S/c21-13-4-2-1-3-11(13)9-29-16-8-17(30-18(16)19(25)28)27-10-26-14-6-5-12(7-15(14)27)20(22,23)24/h1-8,10H,9H2,(H2,25,28).
What are the key properties of 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 496.31 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25263088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).