3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C27H27F2N3O2 — CID 1049185

IUPAC3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N3O2/c28-21-9-5-19(6-10-21)26(20-7-11-22(29)12-8-20)34-18-17-31-15-13-23(14-16-31)32-25-4-2-1-3-24(25)30-27(32)33/h1-12,23,26H,13-18H2,(H,30,33)
InChIKeyGTHWESJNGBZAPG-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.05
Rot. Bonds7

About 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 1049185) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID1049185
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N3O2/c28-21-9-5-19(6-10-21)26(20-7-11-22(29)12-8-20)34-18-17-31-15-13-23(14-16-31)32-25-4-2-1-3-24(25)30-27(32)33/h1-12,23,26H,13-18H2,(H,30,33)
InChIKeyGTHWESJNGBZAPG-UHFFFAOYSA-N
XLogP5.05
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 1049185) is 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GTHWESJNGBZAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c28-21-9-5-19(6-10-21)26(20-7-11-22(29)12-8-20)34-18-17-31-15-13-23(14-16-31)32-25-4-2-1-3-24(25)30-27(32)33/h1-12,23,26H,13-18H2,(H,30,33).
What are the key properties of 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 463.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 1049185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).