[2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C22H22FN3O — CID 166247413

IUPAC[2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCC[C@@H]3Cn3ccnc3)c(F)c2)cc1
InChIInChI=1S/C22H22FN3O/c1-16-4-6-17(7-5-16)18-8-9-20(21(23)13-18)22(27)26-11-2-3-19(26)14-25-12-10-24-15-25/h4-10,12-13,15,19H,2-3,11,14H2,1H3/t19-/m1/s1
InChIKeyMDXZITOJYLLKRZ-LJQANCHMSA-N
MW363.44 g/mol
LogP4.30
Rot. Bonds4

About [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone

[2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 166247413) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID166247413
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name[2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCC[C@@H]3Cn3ccnc3)c(F)c2)cc1
InChIInChI=1S/C22H22FN3O/c1-16-4-6-17(7-5-16)18-8-9-20(21(23)13-18)22(27)26-11-2-3-19(26)14-25-12-10-24-15-25/h4-10,12-13,15,19H,2-3,11,14H2,1H3/t19-/m1/s1
InChIKeyMDXZITOJYLLKRZ-LJQANCHMSA-N
XLogP4.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-4-pyrimidin-5-ylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617335
cyclopropyl-[4-[3-fluoro-4-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]phenyl]methanone
CID 11676423
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11597275
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 124619820
[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 59264699
(2-fluoro-4-quinolin-3-ylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11553176
1-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704922
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267
[4-(2,4-dimethoxyphenyl)-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11661550
[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70925224
(2-ethyl-5-methylpyrazol-3-yl)-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone
CID 95204610

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 166247413) is [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1ccc(-c2ccc(C(=O)N3CCC[C@@H]3Cn3ccnc3)c(F)c2)cc1.
What is the InChIKey of [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MDXZITOJYLLKRZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-16-4-6-17(7-5-16)18-8-9-20(21(23)13-18)22(27)26-11-2-3-19(26)14-25-12-10-24-15-25/h4-10,12-13,15,19H,2-3,11,14H2,1H3/t19-/m1/s1.
What are the key properties of [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
[2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 363.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166247413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).