5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C19H17Cl3FN3O — CID 130431384

IUPAC5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H17Cl3FN3O/c20-12-2-1-11(16(23)7-12)10-25-5-3-13(4-6-25)26-18-9-15(22)14(21)8-17(18)24-19(26)27/h1-2,7-9,13H,3-6,10H2,(H,24,27)
InChIKeyKYQGLUNXSLQWEB-UHFFFAOYSA-N
MW428.72 g/mol
LogP5.27
Rot. Bonds3

About 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 130431384) has the molecular formula C19H17Cl3FN3O and a molecular weight of 428.72 g/mol. Its IUPAC name is 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID130431384
Molecular FormulaC19H17Cl3FN3O
Molecular Weight428.72 g/mol
Exact Mass427.04
IUPAC Name5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H17Cl3FN3O/c20-12-2-1-11(16(23)7-12)10-25-5-3-13(4-6-25)26-18-9-15(22)14(21)8-17(18)24-19(26)27/h1-2,7-9,13H,3-6,10H2,(H,24,27)
InChIKeyKYQGLUNXSLQWEB-UHFFFAOYSA-N
XLogP5.27
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735754
3-(1-benzylpiperidin-4-yl)-5-fluoro-1H-benzimidazol-2-one
CID 139785932
6-chloro-3-[1-[2-(methylamino)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172967762
3-cyclopropyl-5,6-difluoro-1H-benzimidazol-2-one
CID 66693552
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
6-chloro-3-[1-[(6-phenyl-2-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 19863552
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
CID 71314715
6-chloro-3-[1-[[4-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 13253887
2-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 114858092
3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 60504562
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
4-chloro-N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 53470220

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 130431384) is 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is KYQGLUNXSLQWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3FN3O/c20-12-2-1-11(16(23)7-12)10-25-5-3-13(4-6-25)26-18-9-15(22)14(21)8-17(18)24-19(26)27/h1-2,7-9,13H,3-6,10H2,(H,24,27).
What are the key properties of 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 428.72 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 130431384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).