N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide

C23H17ClF3N5O4S — CID 177314495

IUPACN-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide
SMILESCC(NC(=O)c1cc(OC(F)(F)F)cc(S(C)(=O)=O)c1)c1nc2ccc(Cl)cc2nc1-c1ncccn1
InChIInChI=1S/C23H17ClF3N5O4S/c1-12(30-22(33)13-8-15(36-23(25,26)27)11-16(9-13)37(2,34)35)19-20(21-28-6-3-7-29-21)32-18-10-14(24)4-5-17(18)31-19/h3-12H,1-2H3,(H,30,33)
InChIKeyZSRDYXSPCSDTHY-UHFFFAOYSA-N
MW551.93 g/mol
LogP4.53
Rot. Bonds6

About N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide

N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide (PubChem CID 177314495) has the molecular formula C23H17ClF3N5O4S and a molecular weight of 551.93 g/mol. Its IUPAC name is N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide
PubChem CID177314495
Molecular FormulaC23H17ClF3N5O4S
Molecular Weight551.93 g/mol
Exact Mass551.06
IUPAC NameN-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide
SMILESCC(NC(=O)c1cc(OC(F)(F)F)cc(S(C)(=O)=O)c1)c1nc2ccc(Cl)cc2nc1-c1ncccn1
InChIInChI=1S/C23H17ClF3N5O4S/c1-12(30-22(33)13-8-15(36-23(25,26)27)11-16(9-13)37(2,34)35)19-20(21-28-6-3-7-29-21)32-18-10-14(24)4-5-17(18)31-19/h3-12H,1-2H3,(H,30,33)
InChIKeyZSRDYXSPCSDTHY-UHFFFAOYSA-N
XLogP4.53
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.93
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide
CID 167323001
3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide
CID 177314430
3-chloro-N-[(1R)-1-(3-pyridin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 175763170
3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 178047190
N-[(1R)-1-[6-methyl-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-3-(trifluoromethoxy)benzamide
CID 87342094
2-[3-methoxy-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744680
3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 164779185
N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 166162276
3-chloro-N-[1-[3-(6-methoxypyridazin-3-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 171813894
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 9441444
3-(ethylsulfamoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46449405
3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167507595

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide (CID 177314495) is N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide is CC(NC(=O)c1cc(OC(F)(F)F)cc(S(C)(=O)=O)c1)c1nc2ccc(Cl)cc2nc1-c1ncccn1.
What is the InChIKey of N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide?
The InChIKey is ZSRDYXSPCSDTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O4S/c1-12(30-22(33)13-8-15(36-23(25,26)27)11-16(9-13)37(2,34)35)19-20(21-28-6-3-7-29-21)32-18-10-14(24)4-5-17(18)31-19/h3-12H,1-2H3,(H,30,33).
What are the key properties of N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide?
N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide has a molecular weight of 551.93 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 177314495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).