4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

C29H29F3N4O3 — CID 51357926

IUPAC4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESCC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-10-8-21(16-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)
InChIKeyBNJAETMQKIKKSN-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.76
Rot. Bonds7

About 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (PubChem CID 51357926) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.

Molecular Properties

Compound Name4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
PubChem CID51357926
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESCC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-10-8-21(16-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)
InChIKeyBNJAETMQKIKKSN-UHFFFAOYSA-N
XLogP5.76
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The IUPAC name of 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (CID 51357926) is 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.
What is the SMILES notation for 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The canonical SMILES for 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)ccc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The InChIKey is BNJAETMQKIKKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-10-8-21(16-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37).
What are the key properties of 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide has a molecular weight of 538.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is sourced from PubChem (CID 51357926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).