1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole

C25H22ClF2N3O — CID 67083073

IUPAC1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole
SMILESFc1ccc2c(nc(-c3cccnc3OCC3CCCC3)n2Cc2cccc(Cl)c2)c1F
InChIInChI=1S/C25H22ClF2N3O/c26-18-8-3-7-17(13-18)14-31-21-11-10-20(27)22(28)23(21)30-24(31)19-9-4-12-29-25(19)32-15-16-5-1-2-6-16/h3-4,7-13,16H,1-2,5-6,14-15H2
InChIKeyHPKVYCVQEDSESB-UHFFFAOYSA-N
MW453.92 g/mol
LogP6.65
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole

1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole (PubChem CID 67083073) has the molecular formula C25H22ClF2N3O and a molecular weight of 453.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole
PubChem CID67083073
Molecular FormulaC25H22ClF2N3O
Molecular Weight453.92 g/mol
Exact Mass453.14
IUPAC Name1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole
SMILESFc1ccc2c(nc(-c3cccnc3OCC3CCCC3)n2Cc2cccc(Cl)c2)c1F
InChIInChI=1S/C25H22ClF2N3O/c26-18-8-3-7-17(13-18)14-31-21-11-10-20(27)22(28)23(21)30-24(31)19-9-4-12-29-25(19)32-15-16-5-1-2-6-16/h3-4,7-13,16H,1-2,5-6,14-15H2
InChIKeyHPKVYCVQEDSESB-UHFFFAOYSA-N
XLogP6.65
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 56.65
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-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole (CID 67083073) is 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole is Fc1ccc2c(nc(-c3cccnc3OCC3CCCC3)n2Cc2cccc(Cl)c2)c1F.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole?
The InChIKey is HPKVYCVQEDSESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O/c26-18-8-3-7-17(13-18)14-31-21-11-10-20(27)22(28)23(21)30-24(31)19-9-4-12-29-25(19)32-15-16-5-1-2-6-16/h3-4,7-13,16H,1-2,5-6,14-15H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole?
1-[(3-chlorophenyl)methyl]-2-[2-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole has a molecular weight of 453.92 g/mol, XLogP of 6.65, 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-(cyclopentylmethoxy)-3-pyridinyl]-4,5-difluorobenzimidazole is sourced from PubChem (CID 67083073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).