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

C23H25FN2O3 — CID 54652055

IUPACN-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
SMILESCC(=O)N1[C@H](CNC(=O)C2CC2)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO
InChIInChI=1S/C23H25FN2O3/c1-14(28)26-20(12-25-23(29)18-6-7-18)22(21(26)13-27)17-4-2-15(3-5-17)16-8-10-19(24)11-9-16/h2-5,8-11,18,20-22,27H,6-7,12-13H2,1H3,(H,25,29)/t20-,21+,22-/m1/s1
InChIKeyDZMKJVSMHVDZJH-BHIFYINESA-N
MW396.46 g/mol
LogP2.69
Rot. Bonds6

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

N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 54652055) 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-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
PubChem CID54652055
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
SMILESCC(=O)N1[C@H](CNC(=O)C2CC2)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO
InChIInChI=1S/C23H25FN2O3/c1-14(28)26-20(12-25-23(29)18-6-7-18)22(21(26)13-27)17-4-2-15(3-5-17)16-8-10-19(24)11-9-16/h2-5,8-11,18,20-22,27H,6-7,12-13H2,1H3,(H,25,29)/t20-,21+,22-/m1/s1
InChIKeyDZMKJVSMHVDZJH-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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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide (CID 54652055) is N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide is CC(=O)N1[C@H](CNC(=O)C2CC2)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is DZMKJVSMHVDZJH-BHIFYINESA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14(28)26-20(12-25-23(29)18-6-7-18)22(21(26)13-27)17-4-2-15(3-5-17)16-8-10-19(24)11-9-16/h2-5,8-11,18,20-22,27H,6-7,12-13H2,1H3,(H,25,29)/t20-,21+,22-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide?
N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-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-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 54652055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).