3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one

C21H22FN3O2 — CID 178098649

IUPAC3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESC[C@@H](C(=O)N1CCC[C@H](n2c(=O)[nH]c3ccccc32)C1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2/c1-14(15-8-10-16(22)11-9-15)20(26)24-12-4-5-17(13-24)25-19-7-3-2-6-18(19)23-21(25)27/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,27)/t14-,17+/m1/s1
InChIKeyUKNMPWNYPXSDDE-PBHICJAKSA-N
MW367.42 g/mol
LogP3.44
Rot. Bonds3

About 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one

3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 178098649) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one
PubChem CID178098649
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESC[C@@H](C(=O)N1CCC[C@H](n2c(=O)[nH]c3ccccc32)C1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2/c1-14(15-8-10-16(22)11-9-15)20(26)24-12-4-5-17(13-24)25-19-7-3-2-6-18(19)23-21(25)27/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,27)/t14-,17+/m1/s1
InChIKeyUKNMPWNYPXSDDE-PBHICJAKSA-N
XLogP3.44
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 25192945
3-[(3S)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098665
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
3-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21471689
N,N-dimethyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
CID 72874750
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589
3-[1-[4-(4-fluorophenyl)-4-phenylbutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58160538
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one (CID 178098649) is 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one is C[C@@H](C(=O)N1CCC[C@H](n2c(=O)[nH]c3ccccc32)C1)c1ccc(F)cc1.
What is the InChIKey of 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The InChIKey is UKNMPWNYPXSDDE-PBHICJAKSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14(15-8-10-16(22)11-9-15)20(26)24-12-4-5-17(13-24)25-19-7-3-2-6-18(19)23-21(25)27/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,27)/t14-,17+/m1/s1.
What are the key properties of 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one?
3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one has a molecular weight of 367.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 178098649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).