4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile

C25H19ClFN3O4 — CID 90064068

IUPAC4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3Cl)cc2)c(F)c1
InChIInChI=1S/C25H19ClFN3O4/c26-18-9-21-20(29-25(30-21)34-23-12-33-22(11-31)24(23)32)8-17(18)15-4-2-14(3-5-15)16-6-1-13(10-28)7-19(16)27/h1-9,22-24,31-32H,11-12H2,(H,29,30)/t22-,23-,24-/m1/s1
InChIKeyFQCIKFQEJRBGOY-WXFUMESZSA-N
MW479.90 g/mol
LogP4.06
Rot. Bonds5

About 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile

4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile (PubChem CID 90064068) has the molecular formula C25H19ClFN3O4 and a molecular weight of 479.90 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile
PubChem CID90064068
Molecular FormulaC25H19ClFN3O4
Molecular Weight479.90 g/mol
Exact Mass479.10
IUPAC Name4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3Cl)cc2)c(F)c1
InChIInChI=1S/C25H19ClFN3O4/c26-18-9-21-20(29-25(30-21)34-23-12-33-22(11-31)24(23)32)8-17(18)15-4-2-14(3-5-15)16-6-1-13(10-28)7-19(16)27/h1-9,22-24,31-32H,11-12H2,(H,29,30)/t22-,23-,24-/m1/s1
InChIKeyFQCIKFQEJRBGOY-WXFUMESZSA-N
XLogP4.06
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile (CID 90064068) is 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile is N#Cc1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3Cl)cc2)c(F)c1.
What is the InChIKey of 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile?
The InChIKey is FQCIKFQEJRBGOY-WXFUMESZSA-N. The full InChI is InChI=1S/C25H19ClFN3O4/c26-18-9-21-20(29-25(30-21)34-23-12-33-22(11-31)24(23)32)8-17(18)15-4-2-14(3-5-15)16-6-1-13(10-28)7-19(16)27/h1-9,22-24,31-32H,11-12H2,(H,29,30)/t22-,23-,24-/m1/s1.
What are the key properties of 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile?
4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile has a molecular weight of 479.90 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 90064068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).