5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C21H15BrF3N3O2S — CID 59799458

IUPAC5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(Br)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15BrF3N3O2S/c1-11(13-4-2-3-5-14(13)21(23,24)25)30-17-9-18(31-19(17)20(26)29)28-10-27-15-8-12(22)6-7-16(15)28/h2-11H,1H3,(H2,26,29)/t11-/m1/s1
InChIKeyPCQJIWSZPAQXPP-LLVKDONJSA-N
MW510.34 g/mol
LogP6.11
Rot. Bonds5

About 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 59799458) has the molecular formula C21H15BrF3N3O2S and a molecular weight of 510.34 g/mol. Its IUPAC name is 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
PubChem CID59799458
Molecular FormulaC21H15BrF3N3O2S
Molecular Weight510.34 g/mol
Exact Mass509.00
IUPAC Name5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(Br)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15BrF3N3O2S/c1-11(13-4-2-3-5-14(13)21(23,24)25)30-17-9-18(31-19(17)20(26)29)28-10-27-15-8-12(22)6-7-16(15)28/h2-11H,1H3,(H2,26,29)/t11-/m1/s1
InChIKeyPCQJIWSZPAQXPP-LLVKDONJSA-N
XLogP6.11
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.34
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 59799458) is 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(Br)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The InChIKey is PCQJIWSZPAQXPP-LLVKDONJSA-N. The full InChI is InChI=1S/C21H15BrF3N3O2S/c1-11(13-4-2-3-5-14(13)21(23,24)25)30-17-9-18(31-19(17)20(26)29)28-10-27-15-8-12(22)6-7-16(15)28/h2-11H,1H3,(H2,26,29)/t11-/m1/s1.
What are the key properties of 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 510.34 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 59799458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).