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

C27H31N3O3 — CID 54650884

IUPAC3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-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)C4CCCCC4)[C@@H]3CO)cc2)c1
InChIInChI=1S/C27H31N3O3/c1-29(2)26(32)22-10-6-9-21(15-22)18-11-13-19(14-12-18)25-23(16-28)30(24(25)17-31)27(33)20-7-4-3-5-8-20/h6,9-15,20,23-25,31H,3-5,7-8,17H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyFKSJRGIXAHRHPH-UBFVSLLYSA-N
MW445.56 g/mol
LogP3.81
Rot. Bonds5

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

3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 54650884) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID54650884
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-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)C4CCCCC4)[C@@H]3CO)cc2)c1
InChIInChI=1S/C27H31N3O3/c1-29(2)26(32)22-10-6-9-21(15-22)18-11-13-19(14-12-18)25-23(16-28)30(24(25)17-31)27(33)20-7-4-3-5-8-20/h6,9-15,20,23-25,31H,3-5,7-8,17H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyFKSJRGIXAHRHPH-UBFVSLLYSA-N
XLogP3.81
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520672
(2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650721
(2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650424
(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650511
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-fluoro-N-methylbenzamide
CID 54651516
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-4-fluoro-N-methylbenzamide
CID 54651795
3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54668069
4-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669420
4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669447
3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669528
3-[4-[(8R,9R,10S)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669529
(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54649946

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide (CID 54650884) is 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-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)C4CCCCC4)[C@@H]3CO)cc2)c1.
What is the InChIKey of 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is FKSJRGIXAHRHPH-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-29(2)26(32)22-10-6-9-21(15-22)18-11-13-19(14-12-18)25-23(16-28)30(24(25)17-31)27(33)20-7-4-3-5-8-20/h6,9-15,20,23-25,31H,3-5,7-8,17H2,1-2H3/t23-,24-,25-/m1/s1.
What are the key properties of 3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 445.56 g/mol, XLogP of 3.81, 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-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54650884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).