1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole

C23H18ClF2N3O — CID 51039471

IUPAC1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole
SMILESFc1cc2nc(-c3cccnc3OCC3CC3)n(Cc3cccc(Cl)c3)c2cc1F
InChIInChI=1S/C23H18ClF2N3O/c24-16-4-1-3-15(9-16)12-29-21-11-19(26)18(25)10-20(21)28-22(29)17-5-2-8-27-23(17)30-13-14-6-7-14/h1-5,8-11,14H,6-7,12-13H2
InChIKeyCMLWOIXGFIPFTD-UHFFFAOYSA-N
MW425.87 g/mol
LogP5.87
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole

1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole (PubChem CID 51039471) has the molecular formula C23H18ClF2N3O and a molecular weight of 425.87 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole
PubChem CID51039471
Molecular FormulaC23H18ClF2N3O
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole
SMILESFc1cc2nc(-c3cccnc3OCC3CC3)n(Cc3cccc(Cl)c3)c2cc1F
InChIInChI=1S/C23H18ClF2N3O/c24-16-4-1-3-15(9-16)12-29-21-11-19(26)18(25)10-20(21)28-22(29)17-5-2-8-27-23(17)30-13-14-6-7-14/h1-5,8-11,14H,6-7,12-13H2
InChIKeyCMLWOIXGFIPFTD-UHFFFAOYSA-N
XLogP5.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole (CID 51039471) is 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole is Fc1cc2nc(-c3cccnc3OCC3CC3)n(Cc3cccc(Cl)c3)c2cc1F.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole?
The InChIKey is CMLWOIXGFIPFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O/c24-16-4-1-3-15(9-16)12-29-21-11-19(26)18(25)10-20(21)28-22(29)17-5-2-8-27-23(17)30-13-14-6-7-14/h1-5,8-11,14H,6-7,12-13H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole?
1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole has a molecular weight of 425.87 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopropylmethoxy)-3-pyridinyl]-5,6-difluorobenzimidazole is sourced from PubChem (CID 51039471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).