4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

C29H29F3N4O3 — CID 50990894

IUPAC4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(OC4CCN(C)CC4)ccc32)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)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)/t18-/m1/s1
InChIKeyFASALJZFFLCNKM-GOSISDBHSA-N
MW538.57 g/mol
LogP5.76
Rot. Bonds7

About 4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (PubChem CID 50990894) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.

Molecular Properties

Compound Name4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
PubChem CID50990894
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(OC4CCN(C)CC4)ccc32)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)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)/t18-/m1/s1
InChIKeyFASALJZFFLCNKM-GOSISDBHSA-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-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The IUPAC name of 4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (CID 50990894) is 4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.
What is the SMILES notation for 4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The canonical SMILES for 4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is C[C@@H](Oc1cc(-n2cnc3cc(OC4CCN(C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The InChIKey is FASALJZFFLCNKM-GOSISDBHSA-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)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)/t18-/m1/s1.
What are the key properties of 4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-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-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is sourced from PubChem (CID 50990894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).