3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one

C27H27F2N3O2 — CID 163233326

IUPAC3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one
SMILESCC1(C)CCN(c2ccc(-n3c(=O)[nH]c4cc(F)c(OCc5ccccc5)c(F)c43)cc2)CC1
InChIInChI=1S/C27H27F2N3O2/c1-27(2)12-14-31(15-13-27)19-8-10-20(11-9-19)32-24-22(30-26(32)33)16-21(28)25(23(24)29)34-17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,30,33)
InChIKeyYPBZVEDFUZPJON-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.80
Rot. Bonds5

About 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one

3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one (PubChem CID 163233326) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one
PubChem CID163233326
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one
SMILESCC1(C)CCN(c2ccc(-n3c(=O)[nH]c4cc(F)c(OCc5ccccc5)c(F)c43)cc2)CC1
InChIInChI=1S/C27H27F2N3O2/c1-27(2)12-14-31(15-13-27)19-8-10-20(11-9-19)32-24-22(30-26(32)33)16-21(28)25(23(24)29)34-17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,30,33)
InChIKeyYPBZVEDFUZPJON-UHFFFAOYSA-N
XLogP5.80
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one (CID 163233326) is 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one is CC1(C)CCN(c2ccc(-n3c(=O)[nH]c4cc(F)c(OCc5ccccc5)c(F)c43)cc2)CC1.
What is the InChIKey of 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one?
The InChIKey is YPBZVEDFUZPJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c1-27(2)12-14-31(15-13-27)19-8-10-20(11-9-19)32-24-22(30-26(32)33)16-21(28)25(23(24)29)34-17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,30,33).
What are the key properties of 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one?
3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one has a molecular weight of 463.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one is sourced from PubChem (CID 163233326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).