1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone

C27H28FNO2 — CID 170198381

IUPAC1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cc(C)cc(C)c3)cc2)c(F)c1
InChIInChI=1S/C27H28FNO2/c1-18-13-19(2)15-23(14-18)26-5-4-12-29(26)17-21-6-9-24(10-7-21)31-27-11-8-22(20(3)30)16-25(27)28/h6-11,13-16,26H,4-5,12,17H2,1-3H3/t26-/m0/s1
InChIKeyNCTYSQURNHEQST-SANMLTNESA-N
MW417.52 g/mol
LogP6.77
Rot. Bonds6

About 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone

1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone (PubChem CID 170198381) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone
PubChem CID170198381
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cc(C)cc(C)c3)cc2)c(F)c1
InChIInChI=1S/C27H28FNO2/c1-18-13-19(2)15-23(14-18)26-5-4-12-29(26)17-21-6-9-24(10-7-21)31-27-11-8-22(20(3)30)16-25(27)28/h6-11,13-16,26H,4-5,12,17H2,1-3H3/t26-/m0/s1
InChIKeyNCTYSQURNHEQST-SANMLTNESA-N
XLogP6.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone (CID 170198381) is 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone is CC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cc(C)cc(C)c3)cc2)c(F)c1.
What is the InChIKey of 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone?
The InChIKey is NCTYSQURNHEQST-SANMLTNESA-N. The full InChI is InChI=1S/C27H28FNO2/c1-18-13-19(2)15-23(14-18)26-5-4-12-29(26)17-21-6-9-24(10-7-21)31-27-11-8-22(20(3)30)16-25(27)28/h6-11,13-16,26H,4-5,12,17H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone?
1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone has a molecular weight of 417.52 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone is sourced from PubChem (CID 170198381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).