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

C23H25FN2O3 — CID 54651745

IUPACN-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
SMILESCC(=O)N1[C@H](CNC(=O)C2CC2)[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO
InChIInChI=1S/C23H25FN2O3/c1-14(28)26-20(12-25-23(29)17-9-10-17)22(21(26)13-27)16-7-5-15(6-8-16)18-3-2-4-19(24)11-18/h2-8,11,17,20-22,27H,9-10,12-13H2,1H3,(H,25,29)/t20-,21+,22-/m1/s1
InChIKeyBLSCEVGOPDFIED-BHIFYINESA-N
MW396.46 g/mol
LogP2.69
Rot. Bonds6

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

N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 54651745) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
PubChem CID54651745
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
SMILESCC(=O)N1[C@H](CNC(=O)C2CC2)[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO
InChIInChI=1S/C23H25FN2O3/c1-14(28)26-20(12-25-23(29)17-9-10-17)22(21(26)13-27)16-7-5-15(6-8-16)18-3-2-4-19(24)11-18/h2-8,11,17,20-22,27H,9-10,12-13H2,1H3,(H,25,29)/t20-,21+,22-/m1/s1
InChIKeyBLSCEVGOPDFIED-BHIFYINESA-N
XLogP2.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S,3S,4S)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54652123
N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54652055
N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
CID 54652092
N-[[(2R,3R,4S)-1-(cyclopropylmethyl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
CID 134828729
N-[[(2S,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]acetamide
CID 54651938
N-[[(2S,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]acetamide
CID 54651624
N-[[(2S,3S,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
CID 54651750
N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide
CID 54652398
N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651964
N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651962
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650237
(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650236

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide (CID 54651745) is N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide is CC(=O)N1[C@H](CNC(=O)C2CC2)[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is BLSCEVGOPDFIED-BHIFYINESA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14(28)26-20(12-25-23(29)17-9-10-17)22(21(26)13-27)16-7-5-15(6-8-16)18-3-2-4-19(24)11-18/h2-8,11,17,20-22,27H,9-10,12-13H2,1H3,(H,25,29)/t20-,21+,22-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide?
N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 396.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 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-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 54651745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).