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

C19H15F4N3O2 — CID 138503585

IUPAC(4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one
SMILESO=C1C[C@H](c2c(F)cc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H15F4N3O2/c20-12-6-11(28-4-3-17(22)23)7-13(21)19(12)16-8-18(27)26(16)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-7,9,16-17H,3-4,8H2,(H,24,25)/t16-/m1/s1
InChIKeyGURVAWDLVHIGNH-MRXNPFEDSA-N
MW393.34 g/mol
LogP4.35
Rot. Bonds6

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

(4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one (PubChem CID 138503585) has the molecular formula C19H15F4N3O2 and a molecular weight of 393.34 g/mol. Its IUPAC name is (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one.

Molecular Properties

Compound Name(4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one
PubChem CID138503585
Molecular FormulaC19H15F4N3O2
Molecular Weight393.34 g/mol
Exact Mass393.11
IUPAC Name(4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one
SMILESO=C1C[C@H](c2c(F)cc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H15F4N3O2/c20-12-6-11(28-4-3-17(22)23)7-13(21)19(12)16-8-18(27)26(16)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-7,9,16-17H,3-4,8H2,(H,24,25)/t16-/m1/s1
InChIKeyGURVAWDLVHIGNH-MRXNPFEDSA-N
XLogP4.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one?
The IUPAC name of (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one (CID 138503585) is (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one.
What is the SMILES notation for (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one?
The canonical SMILES for (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one is O=C1C[C@H](c2c(F)cc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one?
The InChIKey is GURVAWDLVHIGNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15F4N3O2/c20-12-6-11(28-4-3-17(22)23)7-13(21)19(12)16-8-18(27)26(16)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-7,9,16-17H,3-4,8H2,(H,24,25)/t16-/m1/s1.
What are the key properties of (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one?
(4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one has a molecular weight of 393.34 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]azetidin-2-one is sourced from PubChem (CID 138503585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).