N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide

C24H27FN2O2 — CID 54651795

IUPACN-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide
SMILESCN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c1-27(24(29)19-10-12-20(25)13-11-19)14-21-23(22(15-28)26-21)18-8-6-17(7-9-18)16-4-2-3-5-16/h4,6-13,21-23,26,28H,2-3,5,14-15H2,1H3/t21-,22+,23-/m1/s1
InChIKeyVWMYDVMZMRKXLX-XPWALMASSA-N
MW394.49 g/mol
LogP3.58
Rot. Bonds6

About N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide

N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide (PubChem CID 54651795) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide
PubChem CID54651795
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC NameN-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide
SMILESCN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c1-27(24(29)19-10-12-20(25)13-11-19)14-21-23(22(15-28)26-21)18-8-6-17(7-9-18)16-4-2-3-5-16/h4,6-13,21-23,26,28H,2-3,5,14-15H2,1H3/t21-,22+,23-/m1/s1
InChIKeyVWMYDVMZMRKXLX-XPWALMASSA-N
XLogP3.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.58
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)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide (CID 54651795) is N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide is CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide?
The InChIKey is VWMYDVMZMRKXLX-XPWALMASSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-27(24(29)19-10-12-20(25)13-11-19)14-21-23(22(15-28)26-21)18-8-6-17(7-9-18)16-4-2-3-5-16/h4,6-13,21-23,26,28H,2-3,5,14-15H2,1H3/t21-,22+,23-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide?
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide has a molecular weight of 394.49 g/mol, XLogP of 3.58, 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)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 54651795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).