5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C27H27F3N4O3S — CID 53318794

IUPAC5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESCC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)
InChIKeySWIVJTVGOIXUKC-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.82
Rot. Bonds7

About 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 53318794) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
PubChem CID53318794
Molecular FormulaC27H27F3N4O3S
Molecular Weight544.60 g/mol
Exact Mass544.18
IUPAC Name5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
SMILESCC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)
InChIKeySWIVJTVGOIXUKC-UHFFFAOYSA-N
XLogP5.82
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 53318794) is 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The InChIKey is SWIVJTVGOIXUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35).
What are the key properties of 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 53318794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).