5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one

C22H22Cl2FN3O2 — CID 21424827

IUPAC5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C22H22Cl2FN3O2/c23-17-12-19-20(13-18(17)24)28(22(30)26-19)9-1-8-27-10-6-15(7-11-27)21(29)14-2-4-16(25)5-3-14/h2-5,12-13,15H,1,6-11H2,(H,26,30)
InChIKeyCEFPKXSXZRRWBS-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.76
Rot. Bonds6

About 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one

5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 21424827) has the molecular formula C22H22Cl2FN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
PubChem CID21424827
Molecular FormulaC22H22Cl2FN3O2
Molecular Weight450.34 g/mol
Exact Mass449.11
IUPAC Name5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C22H22Cl2FN3O2/c23-17-12-19-20(13-18(17)24)28(22(30)26-19)9-1-8-27-10-6-15(7-11-27)21(29)14-2-4-16(25)5-3-14/h2-5,12-13,15H,1,6-11H2,(H,26,30)
InChIKeyCEFPKXSXZRRWBS-UHFFFAOYSA-N
XLogP4.76
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-benzimidazol-2-one
CID 21424815
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione
CID 14500398
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 14500384
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1H-quinazoline-2,4-dione;hydrate;hydrochloride
CID 70436834
(4-chlorophenyl)-[1-[6-(2,5-difluorophenyl)hexyl]piperidin-4-yl]methanone
CID 142018842
1-[(3,4-dichlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 18780682
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-5-hydroxy-3H-indol-2-one
CID 58172371
1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 18780663
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one (CID 21424827) is 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one is O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3cc(Cl)c(Cl)cc32)CC1.
What is the InChIKey of 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is CEFPKXSXZRRWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O2/c23-17-12-19-20(13-18(17)24)28(22(30)26-19)9-1-8-27-10-6-15(7-11-27)21(29)14-2-4-16(25)5-3-14/h2-5,12-13,15H,1,6-11H2,(H,26,30).
What are the key properties of 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 450.34 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21424827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).