2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone

C21H25FN2O2 — CID 166616117

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC(Cc2ccc(O)cc2)C1)Cc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O2/c1-23(13-17-2-6-19(22)7-3-17)15-21(26)24-11-10-18(14-24)12-16-4-8-20(25)9-5-16/h2-9,18,25H,10-15H2,1H3
InChIKeySUPKFUJDCCEWGM-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.05
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone

2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 166616117) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID166616117
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC(Cc2ccc(O)cc2)C1)Cc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O2/c1-23(13-17-2-6-19(22)7-3-17)15-21(26)24-11-10-18(14-24)12-16-4-8-20(25)9-5-16/h2-9,18,25H,10-15H2,1H3
InChIKeySUPKFUJDCCEWGM-UHFFFAOYSA-N
XLogP3.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
4-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120592458
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 136526783
(6S)-6-benzyl-4-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperazin-2-one
CID 137344270
2-(dimethylamino)-1-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95549011
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 154807730
1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120691973
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 32516891
4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 166618263
2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 166612878

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone (CID 166616117) is 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone is CN(CC(=O)N1CCC(Cc2ccc(O)cc2)C1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is SUPKFUJDCCEWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-23(13-17-2-6-19(22)7-3-17)15-21(26)24-11-10-18(14-24)12-16-4-8-20(25)9-5-16/h2-9,18,25H,10-15H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 356.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166616117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).