1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone

C20H18Cl3N3O — CID 118878898

IUPAC1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone
SMILESO=C(Cc1cc(Cl)cc(Cl)c1)N1CCCC(c2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C20H18Cl3N3O/c21-14-3-4-17-18(10-14)25-20(24-17)13-2-1-5-26(11-13)19(27)8-12-6-15(22)9-16(23)7-12/h3-4,6-7,9-10,13H,1-2,5,8,11H2,(H,24,25)
InChIKeyZRDPYTGNWHKAMO-UHFFFAOYSA-N
MW422.74 g/mol
LogP5.47
Rot. Bonds3

About 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone

1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone (PubChem CID 118878898) has the molecular formula C20H18Cl3N3O and a molecular weight of 422.74 g/mol. Its IUPAC name is 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone
PubChem CID118878898
Molecular FormulaC20H18Cl3N3O
Molecular Weight422.74 g/mol
Exact Mass421.05
IUPAC Name1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone
SMILESO=C(Cc1cc(Cl)cc(Cl)c1)N1CCCC(c2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C20H18Cl3N3O/c21-14-3-4-17-18(10-14)25-20(24-17)13-2-1-5-26(11-13)19(27)8-12-6-15(22)9-16(23)7-12/h3-4,6-7,9-10,13H,1-2,5,8,11H2,(H,24,25)
InChIKeyZRDPYTGNWHKAMO-UHFFFAOYSA-N
XLogP5.47
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone?
The IUPAC name of 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone (CID 118878898) is 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone?
The canonical SMILES for 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone is O=C(Cc1cc(Cl)cc(Cl)c1)N1CCCC(c2nc3ccc(Cl)cc3[nH]2)C1.
What is the InChIKey of 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone?
The InChIKey is ZRDPYTGNWHKAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O/c21-14-3-4-17-18(10-14)25-20(24-17)13-2-1-5-26(11-13)19(27)8-12-6-15(22)9-16(23)7-12/h3-4,6-7,9-10,13H,1-2,5,8,11H2,(H,24,25).
What are the key properties of 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone?
1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone has a molecular weight of 422.74 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3,5-dichlorophenyl)ethanone is sourced from PubChem (CID 118878898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).