4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide

C23H25F3N2O2S — CID 69005036

IUPAC4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(C(C(=O)NC2CCCCC2)c2ccc(C(N)=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N2O2S/c1-31-17-10-7-14(8-11-17)20(22(30)28-16-5-3-2-4-6-16)18-12-9-15(21(27)29)13-19(18)23(24,25)26/h7-13,16,20H,2-6H2,1H3,(H2,27,29)(H,28,30)
InChIKeyYSURFQNGYFHHRB-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.11
Rot. Bonds6

About 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide

4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69005036) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69005036
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(C(C(=O)NC2CCCCC2)c2ccc(C(N)=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N2O2S/c1-31-17-10-7-14(8-11-17)20(22(30)28-16-5-3-2-4-6-16)18-12-9-15(21(27)29)13-19(18)23(24,25)26/h7-13,16,20H,2-6H2,1H3,(H2,27,29)(H,28,30)
InChIKeyYSURFQNGYFHHRB-UHFFFAOYSA-N
XLogP5.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(cyclohexylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 87651258
4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69004829
4-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69003956
N-cyclohexyl-4-methylsulfanylbenzamide
CID 60645846
2-chloro-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide
CID 62224974
4-cycloheptyl-3-(trifluoromethyl)benzamide
CID 143924548
N-cyclopropyl-4-propan-2-yl-3-(trifluoromethyl)benzamide
CID 70841150
N-cyclopentyl-4-methyl-3-(trifluoromethyl)benzamide;ethane
CID 143518769
2-[2-(cycloheptylamino)-2-oxo-1-phenylethyl]benzamide
CID 68907898
1-cyclopentyl-3-[(1R)-1-(4-methylsulfanylphenyl)ethyl]urea
CID 38268942
methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate
CID 60997375
3-amino-N-cyclobutyl-4-(trifluoromethyl)benzamide
CID 146047094

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69005036) is 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide is CSc1ccc(C(C(=O)NC2CCCCC2)c2ccc(C(N)=O)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YSURFQNGYFHHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2S/c1-31-17-10-7-14(8-11-17)20(22(30)28-16-5-3-2-4-6-16)18-12-9-15(21(27)29)13-19(18)23(24,25)26/h7-13,16,20H,2-6H2,1H3,(H2,27,29)(H,28,30).
What are the key properties of 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 450.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylamino)-1-(4-methylsulfanylphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69005036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).