3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide

C53H63F6N7O6S — CID 90868027

IUPAC3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
SMILESCN(c1cc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccccc4)CC3)C2)cc(C(F)(F)F)c1)S(C)(=O)=O.Cc1cc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccccc4)CC3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3N4O4S.C26H30F3N3O2/c1-33(39(2,37)38)24-13-20(12-21(14-24)27(28,29)30)26(36)31-15-25(35)32-22-16-34(17-22)23-10-8-19(9-11-23)18-6-4-3-5-7-18;1-17-11-20(13-21(12-17)26(27,28)29)25(34)30-14-24(33)31-22-15-32(16-22)23-9-7-19(8-10-23)18-5-3-2-4-6-18/h3-7,12-14,19,22-23H,8-11,15-17H2,1-2H3,(H,31,36)(H,32,35);2-6,11-13,19,22-23H,7-10,14-16H2,1H3,(H,30,34)(H,31,33)
InChIKeyKANQLARMLONTLG-UHFFFAOYSA-N
MW1040.18 g/mol
LogP7.63
Rot. Bonds14

About 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide

3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 90868027) has the molecular formula C53H63F6N7O6S and a molecular weight of 1040.18 g/mol. Its IUPAC name is 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID90868027
Molecular FormulaC53H63F6N7O6S
Molecular Weight1040.18 g/mol
Exact Mass1039.45
IUPAC Name3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
SMILESCN(c1cc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccccc4)CC3)C2)cc(C(F)(F)F)c1)S(C)(=O)=O.Cc1cc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccccc4)CC3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3N4O4S.C26H30F3N3O2/c1-33(39(2,37)38)24-13-20(12-21(14-24)27(28,29)30)26(36)31-15-25(35)32-22-16-34(17-22)23-10-8-19(9-11-23)18-6-4-3-5-7-18;1-17-11-20(13-21(12-17)26(27,28)29)25(34)30-14-24(33)31-22-15-32(16-22)23-9-7-19(8-10-23)18-5-3-2-4-6-18/h3-7,12-14,19,22-23H,8-11,15-17H2,1-2H3,(H,31,36)(H,32,35);2-6,11-13,19,22-23H,7-10,14-16H2,1H3,(H,30,34)(H,31,33)
InChIKeyKANQLARMLONTLG-UHFFFAOYSA-N
XLogP7.63
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.18
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[2-[[1-[4-(4-carbamoylphenyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91384386
N-[2-[[1-[4-[methyl(3-oxobutanoyl)amino]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91513534
N-[2-[[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46927117
N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541907
2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide
CID 90731501
N-[2-[[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46945255
N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46945051
N-[2-[[1-[4-(3-fluorophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364743
N-[2-[[1-(dimethylsulfamoyl)azetidin-3-yl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 167885694
N-[2-[[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541797
N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 88908344
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide (CID 90868027) is 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide is CN(c1cc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccccc4)CC3)C2)cc(C(F)(F)F)c1)S(C)(=O)=O.Cc1cc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccccc4)CC3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KANQLARMLONTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4S.C26H30F3N3O2/c1-33(39(2,37)38)24-13-20(12-21(14-24)27(28,29)30)26(36)31-15-25(35)32-22-16-34(17-22)23-10-8-19(9-11-23)18-6-4-3-5-7-18;1-17-11-20(13-21(12-17)26(27,28)29)25(34)30-14-24(33)31-22-15-32(16-22)23-9-7-19(8-10-23)18-5-3-2-4-6-18/h3-7,12-14,19,22-23H,8-11,15-17H2,1-2H3,(H,31,36)(H,32,35);2-6,11-13,19,22-23H,7-10,14-16H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide?
3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 1040.18 g/mol, XLogP of 7.63, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90868027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).