3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide

C28H28Cl2F3N3O4S — CID 68631346

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCC(CO)NC(=O)c1cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28Cl2F3N3O4S/c1-17(16-37)34-27(38)20-11-21(28(31,32)33)13-24(12-20)36(41(2,39)40)25-14-35(15-25)26(18-3-7-22(29)8-4-18)19-5-9-23(30)10-6-19/h3-13,17,25-26,37H,14-16H2,1-2H3,(H,34,38)
InChIKeyCVPMSFUZFFYDBR-UHFFFAOYSA-N
MW630.52 g/mol
LogP5.36
Rot. Bonds9

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 68631346) has the molecular formula C28H28Cl2F3N3O4S and a molecular weight of 630.52 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide
PubChem CID68631346
Molecular FormulaC28H28Cl2F3N3O4S
Molecular Weight630.52 g/mol
Exact Mass629.11
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCC(CO)NC(=O)c1cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28Cl2F3N3O4S/c1-17(16-37)34-27(38)20-11-21(28(31,32)33)13-24(12-20)36(41(2,39)40)25-14-35(15-25)26(18-3-7-22(29)8-4-18)19-5-9-23(30)10-6-19/h3-13,17,25-26,37H,14-16H2,1-2H3,(H,34,38)
InChIKeyCVPMSFUZFFYDBR-UHFFFAOYSA-N
XLogP5.36
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Azetidine derivative 4
CID 68639490
4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide
CID 10032142
3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 10078276
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 10189080
3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 10416762
3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 10484330
N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 21935149
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide
CID 42635943
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 42635976
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 42635977
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 42636014
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 42636041

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide (CID 68631346) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide is CC(CO)NC(=O)c1cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is CVPMSFUZFFYDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N3O4S/c1-17(16-37)34-27(38)20-11-21(28(31,32)33)13-24(12-20)36(41(2,39)40)25-14-35(15-25)26(18-3-7-22(29)8-4-18)19-5-9-23(30)10-6-19/h3-13,17,25-26,37H,14-16H2,1-2H3,(H,34,38).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 630.52 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68631346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).