3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

C24H22F2N2O2 — CID 56655502

IUPAC3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1
InChIInChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22H,2,5,12,15H2,(H2,27,29)/t22-/m0/s1
InChIKeyWHHMECUDUQRPJT-QFIPXVFZSA-N
MW408.45 g/mol
LogP5.19
Rot. Bonds6

About 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide (PubChem CID 56655502) has the molecular formula C24H22F2N2O2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
PubChem CID56655502
Molecular FormulaC24H22F2N2O2
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1
InChIInChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22H,2,5,12,15H2,(H2,27,29)/t22-/m0/s1
InChIKeyWHHMECUDUQRPJT-QFIPXVFZSA-N
XLogP5.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide?
The IUPAC name of 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide (CID 56655502) is 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide.
What is the SMILES notation for 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide?
The canonical SMILES for 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide is NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide?
The InChIKey is WHHMECUDUQRPJT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22H,2,5,12,15H2,(H2,27,29)/t22-/m0/s1.
What are the key properties of 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide?
3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide has a molecular weight of 408.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide is sourced from PubChem (CID 56655502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).