1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one

C20H17F4N3O3 — CID 167271312

IUPAC1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one
SMILESO=C1C(CO)C(c2c(F)cc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17F4N3O3/c21-13-6-11(30-4-3-17(23)24)7-14(22)18(13)19-12(8-28)20(29)27(19)10-1-2-15-16(5-10)26-9-25-15/h1-2,5-7,9,12,17,19,28H,3-4,8H2,(H,25,26)
InChIKeyGOJCCZBCKSRPSW-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.57
Rot. Bonds7

About 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one

1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one (PubChem CID 167271312) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one
PubChem CID167271312
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one
SMILESO=C1C(CO)C(c2c(F)cc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17F4N3O3/c21-13-6-11(30-4-3-17(23)24)7-14(22)18(13)19-12(8-28)20(29)27(19)10-1-2-15-16(5-10)26-9-25-15/h1-2,5-7,9,12,17,19,28H,3-4,8H2,(H,25,26)
InChIKeyGOJCCZBCKSRPSW-UHFFFAOYSA-N
XLogP3.57
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one (CID 167271312) is 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one is O=C1C(CO)C(c2c(F)cc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one?
The InChIKey is GOJCCZBCKSRPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c21-13-6-11(30-4-3-17(23)24)7-14(22)18(13)19-12(8-28)20(29)27(19)10-1-2-15-16(5-10)26-9-25-15/h1-2,5-7,9,12,17,19,28H,3-4,8H2,(H,25,26).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one?
1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one has a molecular weight of 423.37 g/mol, XLogP of 3.57, 7 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-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one is sourced from PubChem (CID 167271312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).