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

C23H27FN2O3 — CID 54651275

IUPACN-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(=O)N1[C@H](CN(C(=O)c2ccc(F)cc2)C(C)C)[C@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-9-11-19(24)12-10-18)13-20-22(17-7-5-4-6-8-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyWDEIHSYLMKRAJI-FSSWDIPSSA-N
MW398.48 g/mol
LogP3.05
Rot. Bonds6

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

N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 54651275) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID54651275
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(=O)N1[C@H](CN(C(=O)c2ccc(F)cc2)C(C)C)[C@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-9-11-19(24)12-10-18)13-20-22(17-7-5-4-6-8-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyWDEIHSYLMKRAJI-FSSWDIPSSA-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

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Related Compounds

Azd-2927
CID 57345449
1-N-[(1R,2S)-1-[(2R)-azetidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44455094
1-(4-Tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one
CID 6098260
4-(1-Hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 6098275
4-(1-Hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 6098288
(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-((E)-styryl)phenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60191071
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-fluoro-N-methylbenzamide
CID 54651516
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide
CID 54651795
3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54668069
4-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669420
4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669447
3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669528

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (CID 54651275) is N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is CC(=O)N1[C@H](CN(C(=O)c2ccc(F)cc2)C(C)C)[C@H](c2ccccc2)[C@@H]1CO.
What is the InChIKey of N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is WDEIHSYLMKRAJI-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-9-11-19(24)12-10-18)13-20-22(17-7-5-4-6-8-17)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,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-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,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 54651275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).