1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one

C27H29FN2O — CID 124974103

IUPAC1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one
SMILESCc1cc(CCCC(=O)N2CCC[C@@H]2c2ccc(Cc3ccccc3)cn2)ccc1F
InChIInChI=1S/C27H29FN2O/c1-20-17-22(12-14-24(20)28)9-5-11-27(31)30-16-6-10-26(30)25-15-13-23(19-29-25)18-21-7-3-2-4-8-21/h2-4,7-8,12-15,17,19,26H,5-6,9-11,16,18H2,1H3/t26-/m1/s1
InChIKeyKOIVKHGNMSHSTH-AREMUKBSSA-N
MW416.54 g/mol
LogP5.81
Rot. Bonds7

About 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one

1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one (PubChem CID 124974103) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one
PubChem CID124974103
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one
SMILESCc1cc(CCCC(=O)N2CCC[C@@H]2c2ccc(Cc3ccccc3)cn2)ccc1F
InChIInChI=1S/C27H29FN2O/c1-20-17-22(12-14-24(20)28)9-5-11-27(31)30-16-6-10-26(30)25-15-13-23(19-29-25)18-21-7-3-2-4-8-21/h2-4,7-8,12-15,17,19,26H,5-6,9-11,16,18H2,1H3/t26-/m1/s1
InChIKeyKOIVKHGNMSHSTH-AREMUKBSSA-N
XLogP5.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one with MolForge

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Related Compounds

3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110264000
[2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 110263963
[(2S)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92615655
[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92615654
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
3-[3-[(2S)-2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 92615627
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 92615622
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2R)-2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 92615648
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122
cyclopentyl-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110263943
3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 92615273
4-phenyl-1-[2-[6-(2-propan-2-ylimidazol-1-yl)pyrazin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 110267789

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one?
The IUPAC name of 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one (CID 124974103) is 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one?
The canonical SMILES for 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one is Cc1cc(CCCC(=O)N2CCC[C@@H]2c2ccc(Cc3ccccc3)cn2)ccc1F.
What is the InChIKey of 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one?
The InChIKey is KOIVKHGNMSHSTH-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-20-17-22(12-14-24(20)28)9-5-11-27(31)30-16-6-10-26(30)25-15-13-23(19-29-25)18-21-7-3-2-4-8-21/h2-4,7-8,12-15,17,19,26H,5-6,9-11,16,18H2,1H3/t26-/m1/s1.
What are the key properties of 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one?
1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one has a molecular weight of 416.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-4-(4-fluoro-3-methylphenyl)butan-1-one is sourced from PubChem (CID 124974103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).