[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone

C32H33F2N3O3 — CID 135296632

IUPAC[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(OCC2CCOCC2)c(F)c1)N1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1
InChIInChI=1S/C32H33F2N3O3/c33-26-5-3-4-23(18-26)20-37-29-7-2-1-6-28(29)35-31(37)24-10-14-36(15-11-24)32(38)25-8-9-30(27(34)19-25)40-21-22-12-16-39-17-13-22/h1-9,18-19,22,24H,10-17,20-21H2
InChIKeyUONFPUJTGYRTMT-UHFFFAOYSA-N
MW545.63 g/mol
LogP6.19
Rot. Bonds7

About [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone

[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 135296632) has the molecular formula C32H33F2N3O3 and a molecular weight of 545.63 g/mol. Its IUPAC name is [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID135296632
Molecular FormulaC32H33F2N3O3
Molecular Weight545.63 g/mol
Exact Mass545.25
IUPAC Name[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(OCC2CCOCC2)c(F)c1)N1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1
InChIInChI=1S/C32H33F2N3O3/c33-26-5-3-4-23(18-26)20-37-29-7-2-1-6-28(29)35-31(37)24-10-14-36(15-11-24)32(38)25-8-9-30(27(34)19-25)40-21-22-12-16-39-17-13-22/h1-9,18-19,22,24H,10-17,20-21H2
InChIKeyUONFPUJTGYRTMT-UHFFFAOYSA-N
XLogP6.19
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone (CID 135296632) is [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccc(OCC2CCOCC2)c(F)c1)N1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is UONFPUJTGYRTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O3/c33-26-5-3-4-23(18-26)20-37-29-7-2-1-6-28(29)35-31(37)24-10-14-36(15-11-24)32(38)25-8-9-30(27(34)19-25)40-21-22-12-16-39-17-13-22/h1-9,18-19,22,24H,10-17,20-21H2.
What are the key properties of [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 545.63 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 135296632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).