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

C26H23F2N3O5 — CID 90064038

IUPAC4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)cc1
InChIInChI=1S/C26H23F2N3O5/c1-29-25(34)16-8-4-14(5-9-16)13-2-6-15(7-3-13)21-17(27)10-18-23(22(21)28)31-26(30-18)36-20-12-35-19(11-32)24(20)33/h2-10,19-20,24,32-33H,11-12H2,1H3,(H,29,34)(H,30,31)/t19-,20-,24-/m1/s1
InChIKeyLJBBNDDBGOLNCY-YOSAUDMPSA-N
MW495.48 g/mol
LogP3.03
Rot. Bonds6

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

4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide (PubChem CID 90064038) has the molecular formula C26H23F2N3O5 and a molecular weight of 495.48 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]-N-methylbenzamide.

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]-N-methylbenzamide
PubChem CID90064038
Molecular FormulaC26H23F2N3O5
Molecular Weight495.48 g/mol
Exact Mass495.16
IUPAC Name4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)cc1
InChIInChI=1S/C26H23F2N3O5/c1-29-25(34)16-8-4-14(5-9-16)13-2-6-15(7-3-13)21-17(27)10-18-23(22(21)28)31-26(30-18)36-20-12-35-19(11-32)24(20)33/h2-10,19-20,24,32-33H,11-12H2,1H3,(H,29,34)(H,30,31)/t19-,20-,24-/m1/s1
InChIKeyLJBBNDDBGOLNCY-YOSAUDMPSA-N
XLogP3.03
TPSA116.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]-N-methylbenzamide?
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]-N-methylbenzamide (CID 90064038) is 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide.
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]-N-methylbenzamide?
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]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)cc1.
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]-N-methylbenzamide?
The InChIKey is LJBBNDDBGOLNCY-YOSAUDMPSA-N. The full InChI is InChI=1S/C26H23F2N3O5/c1-29-25(34)16-8-4-14(5-9-16)13-2-6-15(7-3-13)21-17(27)10-18-23(22(21)28)31-26(30-18)36-20-12-35-19(11-32)24(20)33/h2-10,19-20,24,32-33H,11-12H2,1H3,(H,29,34)(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]-N-methylbenzamide?
4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide has a molecular weight of 495.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 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]-N-methylbenzamide is sourced from PubChem (CID 90064038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).