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

C27H25F2N3O5 — CID 73053659

IUPAC4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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](O)C5)nc4c3F)cc2)cc1
InChIInChI=1S/C27H25F2N3O5/c1-30-26(35)17-8-4-15(5-9-17)14-2-6-16(7-3-14)23-19(28)11-20-25(24(23)29)32-27(31-20)37-18-10-21(34)22(12-33)36-13-18/h2-9,11,18,21-22,33-34H,10,12-13H2,1H3,(H,30,35)(H,31,32)/t18-,21+,22-/m1/s1
InChIKeyRJRLHCUKSTYSMB-BVYCBKJFSA-N
MW509.51 g/mol
LogP3.42
Rot. Bonds6

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

4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide (PubChem CID 73053659) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide
PubChem CID73053659
Molecular FormulaC27H25F2N3O5
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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](O)C5)nc4c3F)cc2)cc1
InChIInChI=1S/C27H25F2N3O5/c1-30-26(35)17-8-4-15(5-9-17)14-2-6-16(7-3-14)23-19(28)11-20-25(24(23)29)32-27(31-20)37-18-10-21(34)22(12-33)36-13-18/h2-9,11,18,21-22,33-34H,10,12-13H2,1H3,(H,30,35)(H,31,32)/t18-,21+,22-/m1/s1
InChIKeyRJRLHCUKSTYSMB-BVYCBKJFSA-N
XLogP3.42
TPSA116.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.42
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,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide (CID 73053659) is 4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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](O)C5)nc4c3F)cc2)cc1.
What is the InChIKey of 4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?
The InChIKey is RJRLHCUKSTYSMB-BVYCBKJFSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c1-30-26(35)17-8-4-15(5-9-17)14-2-6-16(7-3-14)23-19(28)11-20-25(24(23)29)32-27(31-20)37-18-10-21(34)22(12-33)36-13-18/h2-9,11,18,21-22,33-34H,10,12-13H2,1H3,(H,30,35)(H,31,32)/t18-,21+,22-/m1/s1.
What are the key properties of 4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?
4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide has a molecular weight of 509.51 g/mol, XLogP of 3.42, 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,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 73053659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).