N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide

C23H27FN2O3 — CID 54651755

IUPACN-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide
SMILESCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CN(C(=O)c1cccc(F)c1)C(C)C
InChIInChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-10-7-11-19(24)12-18)13-20-22(17-8-5-4-6-9-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyUSOTUYHXXLHJHR-YPAWHYETSA-N
MW398.48 g/mol
LogP3.05
Rot. Bonds6

About N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide

N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide (PubChem CID 54651755) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide
PubChem CID54651755
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide
SMILESCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CN(C(=O)c1cccc(F)c1)C(C)C
InChIInChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-10-7-11-19(24)12-18)13-20-22(17-8-5-4-6-9-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyUSOTUYHXXLHJHR-YPAWHYETSA-N
XLogP3.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Analyze N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide (CID 54651755) is N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide is CC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CN(C(=O)c1cccc(F)c1)C(C)C.
What is the InChIKey of N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide?
The InChIKey is USOTUYHXXLHJHR-YPAWHYETSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-10-7-11-19(24)12-18)13-20-22(17-8-5-4-6-9-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21-,22-/m1/s1.
What are the key properties of N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide?
N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide has a molecular weight of 398.48 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 N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 54651755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).