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

C25H18F3N3O4 — CID 73332407

IUPAC4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)c(F)c1
InChIInChI=1S/C25H18F3N3O4/c26-16-7-12(9-29)1-6-15(16)13-2-4-14(5-3-13)21-17(27)8-18-23(22(21)28)31-25(30-18)35-20-11-34-19(10-32)24(20)33/h1-8,19-20,24,32-33H,10-11H2,(H,30,31)/t19-,20-,24-/m1/s1
InChIKeyYSVCMNISDCRHPX-YOSAUDMPSA-N
MW481.43 g/mol
LogP3.69
Rot. Bonds5

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

4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile (PubChem CID 73332407) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile
PubChem CID73332407
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)c(F)c1
InChIInChI=1S/C25H18F3N3O4/c26-16-7-12(9-29)1-6-15(16)13-2-4-14(5-3-13)21-17(27)8-18-23(22(21)28)31-25(30-18)35-20-11-34-19(10-32)24(20)33/h1-8,19-20,24,32-33H,10-11H2,(H,30,31)/t19-,20-,24-/m1/s1
InChIKeyYSVCMNISDCRHPX-YOSAUDMPSA-N
XLogP3.69
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-difluoro-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-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile (CID 73332407) is 4-[4-[4,6-difluoro-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-[4,6-difluoro-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-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile is N#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)c(F)c1.
What is the InChIKey of 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile?
The InChIKey is YSVCMNISDCRHPX-YOSAUDMPSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c26-16-7-12(9-29)1-6-15(16)13-2-4-14(5-3-13)21-17(27)8-18-23(22(21)28)31-25(30-18)35-20-11-34-19(10-32)24(20)33/h1-8,19-20,24,32-33H,10-11H2,(H,30,31)/t19-,20-,24-/m1/s1.
What are the key properties of 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile?
4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile has a molecular weight of 481.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 73332407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).