(4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone

C20H21F2NO2 — CID 127037248

IUPAC(4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C20H21F2NO2/c1-12-9-15(10-13(2)19(12)22)20(25)23-17(11-24)7-8-18(23)14-3-5-16(21)6-4-14/h3-6,9-10,17-18,24H,7-8,11H2,1-2H3/t17-,18+/m0/s1
InChIKeyVPLIBABCAJUJLD-ZWKOTPCHSA-N
MW345.39 g/mol
LogP3.92
Rot. Bonds3

About (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 127037248) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID127037248
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name(4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C20H21F2NO2/c1-12-9-15(10-13(2)19(12)22)20(25)23-17(11-24)7-8-18(23)14-3-5-16(21)6-4-14/h3-6,9-10,17-18,24H,7-8,11H2,1-2H3/t17-,18+/m0/s1
InChIKeyVPLIBABCAJUJLD-ZWKOTPCHSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 127037248) is (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F.
What is the InChIKey of (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VPLIBABCAJUJLD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-12-9-15(10-13(2)19(12)22)20(25)23-17(11-24)7-8-18(23)14-3-5-16(21)6-4-14/h3-6,9-10,17-18,24H,7-8,11H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 345.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3,5-dimethylphenyl)-[(2R,5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 127037248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).