1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C26H27FN2O2 — CID 110254562

IUPAC1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC2c2cccc(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C26H27FN2O2/c1-31-23-14-9-19(10-15-23)11-16-26(30)29-17-3-6-25(29)24-5-2-4-22(28-24)18-20-7-12-21(27)13-8-20/h2,4-5,7-10,12-15,25H,3,6,11,16-18H2,1H3
InChIKeyOCNVLCVUXJBCIG-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.12
Rot. Bonds7

About 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 110254562) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID110254562
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC2c2cccc(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C26H27FN2O2/c1-31-23-14-9-19(10-15-23)11-16-26(30)29-17-3-6-25(29)24-5-2-4-22(28-24)18-20-7-12-21(27)13-8-20/h2,4-5,7-10,12-15,25H,3,6,11,16-18H2,1H3
InChIKeyOCNVLCVUXJBCIG-UHFFFAOYSA-N
XLogP5.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95818210
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 110254541
2-(4-fluorophenyl)-1-[2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110254606
[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110254532
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-phenylethanone
CID 110254483
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
2-[(4-fluorophenyl)methyl]-6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyridine
CID 95817970
1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 94080739
cyclopentyl-[(2S)-2-[6-[(4-methylphenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95818236
3-[6-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-2-pyridinyl]propanamide
CID 95820731
N-[2-oxo-2-[(2R)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]acetamide
CID 95818338
3-(4-fluorophenyl)-1-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110104424

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 110254562) is 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCC2c2cccc(Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is OCNVLCVUXJBCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-31-23-14-9-19(10-15-23)11-16-26(30)29-17-3-6-25(29)24-5-2-4-22(28-24)18-20-7-12-21(27)13-8-20/h2,4-5,7-10,12-15,25H,3,6,11,16-18H2,1H3.
What are the key properties of 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 418.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110254562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).