1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one

C21H21F2N3O3 — CID 167271539

IUPAC1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one
SMILESCC1C(=O)N(c2ccc3nc[nH]c3c2)C1c1c(F)cc(OCC(C)(C)O)cc1F
InChIInChI=1S/C21H21F2N3O3/c1-11-19(18-14(22)7-13(8-15(18)23)29-9-21(2,3)28)26(20(11)27)12-4-5-16-17(6-12)25-10-24-16/h4-8,10-11,19,28H,9H2,1-3H3,(H,24,25)
InChIKeyMXPYOHRAPUAXMU-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.71
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one

1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one (PubChem CID 167271539) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one
PubChem CID167271539
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one
SMILESCC1C(=O)N(c2ccc3nc[nH]c3c2)C1c1c(F)cc(OCC(C)(C)O)cc1F
InChIInChI=1S/C21H21F2N3O3/c1-11-19(18-14(22)7-13(8-15(18)23)29-9-21(2,3)28)26(20(11)27)12-4-5-16-17(6-12)25-10-24-16/h4-8,10-11,19,28H,9H2,1-3H3,(H,24,25)
InChIKeyMXPYOHRAPUAXMU-UHFFFAOYSA-N
XLogP3.71
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
CID 167272190
1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one
CID 167271312
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one
CID 167272842
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one
CID 170400617
1-(3H-benzimidazol-5-yl)-5-tert-butylimidazolidin-2-one
CID 51030777
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
1-(3H-benzimidazol-5-yl)-5-(2-fluoro-4-propoxyphenyl)pyrrolidin-2-one
CID 58229090
2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile
CID 86279352
2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one
CID 131635508
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
CID 53379985

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one (CID 167271539) is 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one is CC1C(=O)N(c2ccc3nc[nH]c3c2)C1c1c(F)cc(OCC(C)(C)O)cc1F.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one?
The InChIKey is MXPYOHRAPUAXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-11-19(18-14(22)7-13(8-15(18)23)29-9-21(2,3)28)26(20(11)27)12-4-5-16-17(6-12)25-10-24-16/h4-8,10-11,19,28H,9H2,1-3H3,(H,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one?
1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one has a molecular weight of 401.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one is sourced from PubChem (CID 167271539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).