5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one

C20H14Cl2FN3O — CID 90034087

IUPAC5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one
SMILESCc1nc2cc(F)c(-c3ccc(=O)[nH]c3)cc2n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H14Cl2FN3O/c1-11-25-18-8-17(23)15(12-2-5-20(27)24-9-12)7-19(18)26(11)10-13-6-14(21)3-4-16(13)22/h2-9H,10H2,1H3,(H,24,27)
InChIKeyQRRULWXWBRFCGY-UHFFFAOYSA-N
MW402.26 g/mol
LogP5.19
Rot. Bonds3

About 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one

5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one (PubChem CID 90034087) has the molecular formula C20H14Cl2FN3O and a molecular weight of 402.26 g/mol. Its IUPAC name is 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one
PubChem CID90034087
Molecular FormulaC20H14Cl2FN3O
Molecular Weight402.26 g/mol
Exact Mass401.05
IUPAC Name5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one
SMILESCc1nc2cc(F)c(-c3ccc(=O)[nH]c3)cc2n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H14Cl2FN3O/c1-11-25-18-8-17(23)15(12-2-5-20(27)24-9-12)7-19(18)26(11)10-13-6-14(21)3-4-16(13)22/h2-9H,10H2,1H3,(H,24,27)
InChIKeyQRRULWXWBRFCGY-UHFFFAOYSA-N
XLogP5.19
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one (CID 90034087) is 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one is Cc1nc2cc(F)c(-c3ccc(=O)[nH]c3)cc2n1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one?
The InChIKey is QRRULWXWBRFCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O/c1-11-25-18-8-17(23)15(12-2-5-20(27)24-9-12)7-19(18)26(11)10-13-6-14(21)3-4-16(13)22/h2-9H,10H2,1H3,(H,24,27).
What are the key properties of 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one?
5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one has a molecular weight of 402.26 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 90034087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).