5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one

C21H21F3N4O3 — CID 178098716

IUPAC5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESNc1ccc2[nH]c(=O)n([C@H]3CCCN(C(=O)Cc4cccc(OC(F)(F)F)c4)C3)c2c1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)31-16-5-1-3-13(9-16)10-19(29)27-8-2-4-15(12-27)28-18-11-14(25)6-7-17(18)26-20(28)30/h1,3,5-7,9,11,15H,2,4,8,10,12,25H2,(H,26,30)/t15-/m0/s1
InChIKeyOWZVEDQAOSGVOW-HNNXBMFYSA-N
MW434.42 g/mol
LogP3.22
Rot. Bonds4

About 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one

5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 178098716) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
PubChem CID178098716
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESNc1ccc2[nH]c(=O)n([C@H]3CCCN(C(=O)Cc4cccc(OC(F)(F)F)c4)C3)c2c1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)31-16-5-1-3-13(9-16)10-19(29)27-8-2-4-15(12-27)28-18-11-14(25)6-7-17(18)26-20(28)30/h1,3,5-7,9,11,15H,2,4,8,10,12,25H2,(H,26,30)/t15-/m0/s1
InChIKeyOWZVEDQAOSGVOW-HNNXBMFYSA-N
XLogP3.22
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 178098619
1-(4-cyclopentylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 18456279
2-phenyl-1-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]ethanone
CID 42844188
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 178098613
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone
CID 95333960
6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098467
5-amino-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-6-fluoro-1H-benzimidazol-2-one
CID 178098569
5-amino-3-[2-(3-methoxyphenyl)acetyl]-1H-benzimidazol-2-one
CID 110724068
formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 171678507
3-[(3S)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098665
2-(3-aminophenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 62499989

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one (CID 178098716) is 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one is Nc1ccc2[nH]c(=O)n([C@H]3CCCN(C(=O)Cc4cccc(OC(F)(F)F)c4)C3)c2c1.
What is the InChIKey of 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The InChIKey is OWZVEDQAOSGVOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-21(23,24)31-16-5-1-3-13(9-16)10-19(29)27-8-2-4-15(12-27)28-18-11-14(25)6-7-17(18)26-20(28)30/h1,3,5-7,9,11,15H,2,4,8,10,12,25H2,(H,26,30)/t15-/m0/s1.
What are the key properties of 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one has a molecular weight of 434.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 178098716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).