4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile

C27H22F3N3O — CID 67050093

IUPAC4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2c(-c3ccccc3OCC3CCCC3)nc3cc(F)c(F)cc32)c(F)c1
InChIInChI=1S/C27H22F3N3O/c28-21-11-18(14-31)9-10-19(21)15-33-25-13-23(30)22(29)12-24(25)32-27(33)20-7-3-4-8-26(20)34-16-17-5-1-2-6-17/h3-4,7-13,17H,1-2,5-6,15-16H2
InChIKeyKDURUXNZBZQREU-UHFFFAOYSA-N
MW461.49 g/mol
LogP6.61
Rot. Bonds6

About 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile

4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 67050093) has the molecular formula C27H22F3N3O and a molecular weight of 461.49 g/mol. Its IUPAC name is 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID67050093
Molecular FormulaC27H22F3N3O
Molecular Weight461.49 g/mol
Exact Mass461.17
IUPAC Name4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2c(-c3ccccc3OCC3CCCC3)nc3cc(F)c(F)cc32)c(F)c1
InChIInChI=1S/C27H22F3N3O/c28-21-11-18(14-31)9-10-19(21)15-33-25-13-23(30)22(29)12-24(25)32-27(33)20-7-3-4-8-26(20)34-16-17-5-1-2-6-17/h3-4,7-13,17H,1-2,5-6,15-16H2
InChIKeyKDURUXNZBZQREU-UHFFFAOYSA-N
XLogP6.61
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile (CID 67050093) is 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile is N#Cc1ccc(Cn2c(-c3ccccc3OCC3CCCC3)nc3cc(F)c(F)cc32)c(F)c1.
What is the InChIKey of 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is KDURUXNZBZQREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O/c28-21-11-18(14-31)9-10-19(21)15-33-25-13-23(30)22(29)12-24(25)32-27(33)20-7-3-4-8-26(20)34-16-17-5-1-2-6-17/h3-4,7-13,17H,1-2,5-6,15-16H2.
What are the key properties of 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile?
4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 461.49 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 67050093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).