N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide

C23H27FN2O3 — CID 54651190

IUPACN-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide
SMILESCCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1CN(CC)C(=O)c1cccc(F)c1
InChIInChI=1S/C23H27FN2O3/c1-3-21(28)26-19(22(20(26)15-27)16-9-6-5-7-10-16)14-25(4-2)23(29)17-11-8-12-18(24)13-17/h5-13,19-20,22,27H,3-4,14-15H2,1-2H3/t19-,20+,22+/m0/s1
InChIKeyIEPBIIJIEGXQRE-TUNNFDKTSA-N
MW398.48 g/mol
LogP3.05
Rot. Bonds7

About N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide

N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide (PubChem CID 54651190) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide
PubChem CID54651190
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide
SMILESCCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1CN(CC)C(=O)c1cccc(F)c1
InChIInChI=1S/C23H27FN2O3/c1-3-21(28)26-19(22(20(26)15-27)16-9-6-5-7-10-16)14-25(4-2)23(29)17-11-8-12-18(24)13-17/h5-13,19-20,22,27H,3-4,14-15H2,1-2H3/t19-,20+,22+/m0/s1
InChIKeyIEPBIIJIEGXQRE-TUNNFDKTSA-N
XLogP3.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide?
The IUPAC name of N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide (CID 54651190) is N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide?
The canonical SMILES for N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide is CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1CN(CC)C(=O)c1cccc(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide?
The InChIKey is IEPBIIJIEGXQRE-TUNNFDKTSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-3-21(28)26-19(22(20(26)15-27)16-9-6-5-7-10-16)14-25(4-2)23(29)17-11-8-12-18(24)13-17/h5-13,19-20,22,27H,3-4,14-15H2,1-2H3/t19-,20+,22+/m0/s1.
What are the key properties of N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide?
N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide has a molecular weight of 398.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]benzamide is sourced from PubChem (CID 54651190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).