N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide

C23H27FN2O3 — CID 54651236

IUPACN-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C23H27FN2O3/c1-4-22(29)25(3)13-20-23(21(14-27)26(20)15(2)28)17-11-9-16(10-12-17)18-7-5-6-8-19(18)24/h5-12,20-21,23,27H,4,13-14H2,1-3H3/t20-,21+,23-/m1/s1
InChIKeyLFVZONGIIWXQAC-FUPPJEDESA-N
MW398.48 g/mol
LogP3.04
Rot. Bonds6

About N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide

N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide (PubChem CID 54651236) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide
PubChem CID54651236
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C23H27FN2O3/c1-4-22(29)25(3)13-20-23(21(14-27)26(20)15(2)28)17-11-9-16(10-12-17)18-7-5-6-8-19(18)24/h5-12,20-21,23,27H,4,13-14H2,1-3H3/t20-,21+,23-/m1/s1
InChIKeyLFVZONGIIWXQAC-FUPPJEDESA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666735
[(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668098
[(8R,9S,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668781
(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650323
(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650511
(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650758
(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54651010
1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea
CID 54651241
N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide
CID 54651336
N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide
CID 54651381
N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide
CID 54651385
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-fluoro-N-methylbenzamide
CID 54651516

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide (CID 54651236) is N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide is CCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide?
The InChIKey is LFVZONGIIWXQAC-FUPPJEDESA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-4-22(29)25(3)13-20-23(21(14-27)26(20)15(2)28)17-11-9-16(10-12-17)18-7-5-6-8-19(18)24/h5-12,20-21,23,27H,4,13-14H2,1-3H3/t20-,21+,23-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide?
N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide has a molecular weight of 398.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 54651236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).