1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

C22H21F2N3O — CID 75145339

IUPAC1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1nc2ccc(F)cc2n1C1CCN(C(=O)C=Cc2ccccc2F)CC1
InChIInChI=1S/C22H21F2N3O/c1-15-25-20-8-7-17(23)14-21(20)27(15)18-10-12-26(13-11-18)22(28)9-6-16-4-2-3-5-19(16)24/h2-9,14,18H,10-13H2,1H3
InChIKeyBQWNRIHEQUVBJK-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.50
Rot. Bonds3

About 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 75145339) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID75145339
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1nc2ccc(F)cc2n1C1CCN(C(=O)C=Cc2ccccc2F)CC1
InChIInChI=1S/C22H21F2N3O/c1-15-25-20-8-7-17(23)14-21(20)27(15)18-10-12-26(13-11-18)22(28)9-6-16-4-2-3-5-19(16)24/h2-9,14,18H,10-13H2,1H3
InChIKeyBQWNRIHEQUVBJK-UHFFFAOYSA-N
XLogP4.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 46108984
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
(2,4-difluorophenyl)-[4-(5-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 1469473
4-(5-fluoro-2-methylbenzimidazol-1-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 1469458
(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 98935945
(E)-1-(4-acetylpiperazin-1-yl)-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 11109165
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-methylcyclohexyl)methanone
CID 46081167
4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
CID 34340124
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (CID 75145339) is 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is Cc1nc2ccc(F)cc2n1C1CCN(C(=O)C=Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is BQWNRIHEQUVBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O/c1-15-25-20-8-7-17(23)14-21(20)27(15)18-10-12-26(13-11-18)22(28)9-6-16-4-2-3-5-19(16)24/h2-9,14,18H,10-13H2,1H3.
What are the key properties of 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 381.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 75145339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).