5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride

C26H26ClF3N4O3S — CID 44528495

IUPAC5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride
SMILESCl.NC(=O)c1sc(-n2cnc3ccc(OCC4CCNCC4)cc32)cc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O3S.ClH/c27-26(28,29)19-4-2-1-3-17(19)14-36-22-12-23(37-24(22)25(30)34)33-15-32-20-6-5-18(11-21(20)33)35-13-16-7-9-31-10-8-16;/h1-6,11-12,15-16,31H,7-10,13-14H2,(H2,30,34);1H
InChIKeyNOWMBORYBBJGPK-UHFFFAOYSA-N
MW567.03 g/mol
LogP5.58
Rot. Bonds8

About 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride

5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride (PubChem CID 44528495) has the molecular formula C26H26ClF3N4O3S and a molecular weight of 567.03 g/mol. Its IUPAC name is 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride
PubChem CID44528495
Molecular FormulaC26H26ClF3N4O3S
Molecular Weight567.03 g/mol
Exact Mass566.14
IUPAC Name5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride
SMILESCl.NC(=O)c1sc(-n2cnc3ccc(OCC4CCNCC4)cc32)cc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O3S.ClH/c27-26(28,29)19-4-2-1-3-17(19)14-36-22-12-23(37-24(22)25(30)34)33-15-32-20-6-5-18(11-21(20)33)35-13-16-7-9-31-10-8-16;/h1-6,11-12,15-16,31H,7-10,13-14H2,(H2,30,34);1H
InChIKeyNOWMBORYBBJGPK-UHFFFAOYSA-N
XLogP5.58
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.03
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride (CID 44528495) is 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride is Cl.NC(=O)c1sc(-n2cnc3ccc(OCC4CCNCC4)cc32)cc1OCc1ccccc1C(F)(F)F.
What is the InChIKey of 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride?
The InChIKey is NOWMBORYBBJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3S.ClH/c27-26(28,29)19-4-2-1-3-17(19)14-36-22-12-23(37-24(22)25(30)34)33-15-32-20-6-5-18(11-21(20)33)35-13-16-7-9-31-10-8-16;/h1-6,11-12,15-16,31H,7-10,13-14H2,(H2,30,34);1H.
What are the key properties of 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride?
5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride has a molecular weight of 567.03 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(piperidin-4-ylmethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44528495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).