3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide

C25H27N3O3 — CID 54651035

IUPAC3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCC4)[C@@H]3CO)cc2)c1
InChIInChI=1S/C25H27N3O3/c1-27(2)24(30)20-8-4-7-19(13-20)16-9-11-17(12-10-16)23-21(14-26)28(22(23)15-29)25(31)18-5-3-6-18/h4,7-13,18,21-23,29H,3,5-6,15H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyWUKACERSFDWISI-DNVJHFABSA-N
MW417.51 g/mol
LogP3.03
Rot. Bonds5

About 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide

3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 54651035) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID54651035
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCC4)[C@@H]3CO)cc2)c1
InChIInChI=1S/C25H27N3O3/c1-27(2)24(30)20-8-4-7-19(13-20)16-9-11-17(12-10-16)23-21(14-26)28(22(23)15-29)25(31)18-5-3-6-18/h4,7-13,18,21-23,29H,3,5-6,15H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyWUKACERSFDWISI-DNVJHFABSA-N
XLogP3.03
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide (CID 54651035) is 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCC4)[C@@H]3CO)cc2)c1.
What is the InChIKey of 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is WUKACERSFDWISI-DNVJHFABSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-27(2)24(30)20-8-4-7-19(13-20)16-9-11-17(12-10-16)23-21(14-26)28(22(23)15-29)25(31)18-5-3-6-18/h4,7-13,18,21-23,29H,3,5-6,15H2,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 417.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54651035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).