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

C20H19ClF2N4O2 — CID 178098569

IUPAC5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one
SMILESNc1cc2c(cc1F)[nH]c(=O)n2[C@H]1CCCN(C(=O)Cc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C20H19ClF2N4O2/c21-12-4-11(5-13(22)7-12)6-19(28)26-3-1-2-14(10-26)27-18-9-16(24)15(23)8-17(18)25-20(27)29/h4-5,7-9,14H,1-3,6,10,24H2,(H,25,29)/t14-/m0/s1
InChIKeyQMOJEBDMAWDKLW-AWEZNQCLSA-N
MW420.85 g/mol
LogP3.25
Rot. Bonds3

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

5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one (PubChem CID 178098569) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one
PubChem CID178098569
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one
SMILESNc1cc2c(cc1F)[nH]c(=O)n2[C@H]1CCCN(C(=O)Cc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C20H19ClF2N4O2/c21-12-4-11(5-13(22)7-12)6-19(28)26-3-1-2-14(10-26)27-18-9-16(24)15(23)8-17(18)25-20(27)29/h4-5,7-9,14H,1-3,6,10,24H2,(H,25,29)/t14-/m0/s1
InChIKeyQMOJEBDMAWDKLW-AWEZNQCLSA-N
XLogP3.25
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098467
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
1-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3,3-difluoroindol-2-one
CID 178098482
5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098716
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
CID 178098658
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 178098619
1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 178098504
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589
3-[(3S)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098665

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one (CID 178098569) is 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one is Nc1cc2c(cc1F)[nH]c(=O)n2[C@H]1CCCN(C(=O)Cc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one?
The InChIKey is QMOJEBDMAWDKLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c21-12-4-11(5-13(22)7-12)6-19(28)26-3-1-2-14(10-26)27-18-9-16(24)15(23)8-17(18)25-20(27)29/h4-5,7-9,14H,1-3,6,10,24H2,(H,25,29)/t14-/m0/s1.
What are the key properties of 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one?
5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one has a molecular weight of 420.85 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 178098569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).