N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide

C28H32F3N3O2S — CID 134320074

IUPACN-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide
SMILESCCSc1ccc(CNC(=O)c2ccc(NCC(C)(C)c3ccc(OC(F)(F)F)cc3)c(NC)c2)cc1
InChIInChI=1S/C28H32F3N3O2S/c1-5-37-23-13-6-19(7-14-23)17-33-26(35)20-8-15-24(25(16-20)32-4)34-18-27(2,3)21-9-11-22(12-10-21)36-28(29,30)31/h6-16,32,34H,5,17-18H2,1-4H3,(H,33,35)
InChIKeyVTVYAZRINUDLQC-UHFFFAOYSA-N
MW531.64 g/mol
LogP7.06
Rot. Bonds11

About N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide

N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide (PubChem CID 134320074) has the molecular formula C28H32F3N3O2S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide
PubChem CID134320074
Molecular FormulaC28H32F3N3O2S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide
SMILESCCSc1ccc(CNC(=O)c2ccc(NCC(C)(C)c3ccc(OC(F)(F)F)cc3)c(NC)c2)cc1
InChIInChI=1S/C28H32F3N3O2S/c1-5-37-23-13-6-19(7-14-23)17-33-26(35)20-8-15-24(25(16-20)32-4)34-18-27(2,3)21-9-11-22(12-10-21)36-28(29,30)31/h6-16,32,34H,5,17-18H2,1-4H3,(H,33,35)
InChIKeyVTVYAZRINUDLQC-UHFFFAOYSA-N
XLogP7.06
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 10006764
CID 10006764
CID 70511162
CID 70511162
CID 124192076
CID 124192076
CID 130277861
CID 130277861
CID 130277912
CID 130277912
CID 134608759
CID 134608759
CID 134608760
CID 134608760
CID 134608766
CID 134608766
CID 134608806
CID 134608806
CID 134608825
CID 134608825
CID 134608827
CID 134608827
CID 134608858
CID 134608858

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide (CID 134320074) is N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide is CCSc1ccc(CNC(=O)c2ccc(NCC(C)(C)c3ccc(OC(F)(F)F)cc3)c(NC)c2)cc1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide?
The InChIKey is VTVYAZRINUDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O2S/c1-5-37-23-13-6-19(7-14-23)17-33-26(35)20-8-15-24(25(16-20)32-4)34-18-27(2,3)21-9-11-22(12-10-21)36-28(29,30)31/h6-16,32,34H,5,17-18H2,1-4H3,(H,33,35).
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide?
N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide has a molecular weight of 531.64 g/mol, XLogP of 7.06, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-3-(methylamino)-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]amino]benzamide is sourced from PubChem (CID 134320074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).