6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one

C20H18Cl2FN3O2 — CID 178098467

IUPAC6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESO=C(Cc1cc(F)cc(Cl)c1)N1CCC[C@H](n2c(=O)[nH]c3cc(Cl)ccc32)C1
InChIInChI=1S/C20H18Cl2FN3O2/c21-13-3-4-18-17(10-13)24-20(28)26(18)16-2-1-5-25(11-16)19(27)8-12-6-14(22)9-15(23)7-12/h3-4,6-7,9-10,16H,1-2,5,8,11H2,(H,24,28)/t16-/m0/s1
InChIKeySSXDKOFQJRNZFH-INIZCTEOSA-N
MW422.29 g/mol
LogP4.18
Rot. Bonds3

About 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one

6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 178098467) has the molecular formula C20H18Cl2FN3O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
PubChem CID178098467
Molecular FormulaC20H18Cl2FN3O2
Molecular Weight422.29 g/mol
Exact Mass421.08
IUPAC Name6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESO=C(Cc1cc(F)cc(Cl)c1)N1CCC[C@H](n2c(=O)[nH]c3cc(Cl)ccc32)C1
InChIInChI=1S/C20H18Cl2FN3O2/c21-13-3-4-18-17(10-13)24-20(28)26(18)16-2-1-5-25(11-16)19(27)8-12-6-14(22)9-15(23)7-12/h3-4,6-7,9-10,16H,1-2,5,8,11H2,(H,24,28)/t16-/m0/s1
InChIKeySSXDKOFQJRNZFH-INIZCTEOSA-N
XLogP4.18
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one
CID 178098569
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 178098613
1-[1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-4H-imidazo[4,5-b]pyridine-2,5-dione
CID 178098680
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one
CID 178098482
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
CID 178098658
6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968198
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589
5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098716
3-[(3S)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098665
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one (CID 178098467) is 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one is O=C(Cc1cc(F)cc(Cl)c1)N1CCC[C@H](n2c(=O)[nH]c3cc(Cl)ccc32)C1.
What is the InChIKey of 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The InChIKey is SSXDKOFQJRNZFH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2/c21-13-3-4-18-17(10-13)24-20(28)26(18)16-2-1-5-25(11-16)19(27)8-12-6-14(22)9-15(23)7-12/h3-4,6-7,9-10,16H,1-2,5,8,11H2,(H,24,28)/t16-/m0/s1.
What are the key properties of 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one has a molecular weight of 422.29 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 178098467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).