(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one

C21H20FN3O — CID 86933498

IUPAC(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCCC1c1nc2ccccc2[nH]1)c1cccc(F)c1
InChIInChI=1S/C21H20FN3O/c1-14(15-6-4-7-16(22)13-15)12-20(26)25-11-5-10-19(25)21-23-17-8-2-3-9-18(17)24-21/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,23,24)/b14-12-
InChIKeyRSLUWKXKKDRGIG-OWBHPGMISA-N
MW349.41 g/mol
LogP4.47
Rot. Bonds3

About (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one

(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one (PubChem CID 86933498) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
PubChem CID86933498
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCCC1c1nc2ccccc2[nH]1)c1cccc(F)c1
InChIInChI=1S/C21H20FN3O/c1-14(15-6-4-7-16(22)13-15)12-20(26)25-11-5-10-19(25)21-23-17-8-2-3-9-18(17)24-21/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,23,24)/b14-12-
InChIKeyRSLUWKXKKDRGIG-OWBHPGMISA-N
XLogP4.47
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 51269954
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95873622
[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95873621
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
(2R)-N-(2,3-dihydro-1H-inden-4-yl)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 125158817

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one (CID 86933498) is (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one is C/C(=C/C(=O)N1CCCC1c1nc2ccccc2[nH]1)c1cccc(F)c1.
What is the InChIKey of (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one?
The InChIKey is RSLUWKXKKDRGIG-OWBHPGMISA-N. The full InChI is InChI=1S/C21H20FN3O/c1-14(15-6-4-7-16(22)13-15)12-20(26)25-11-5-10-19(25)21-23-17-8-2-3-9-18(17)24-21/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,23,24)/b14-12-.
What are the key properties of (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one?
(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one has a molecular weight of 349.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one is sourced from PubChem (CID 86933498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).