N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C20H27F3N2O2S — CID 150286180

IUPACN-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCC(NC2CCC2)CC1
InChIInChI=1S/C20H27F3N2O2S/c1-27-16-10-12(20(21,22)23)11-17(28-2)18(16)19(26)25-15-8-6-14(7-9-15)24-13-4-3-5-13/h10-11,13-15,24H,3-9H2,1-2H3,(H,25,26)
InChIKeyGGPWRHDTTXZLSU-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.62
Rot. Bonds6

About N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 150286180) has the molecular formula C20H27F3N2O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID150286180
Molecular FormulaC20H27F3N2O2S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC NameN-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCC(NC2CCC2)CC1
InChIInChI=1S/C20H27F3N2O2S/c1-27-16-10-12(20(21,22)23)11-17(28-2)18(16)19(26)25-15-8-6-14(7-9-15)24-13-4-3-5-13/h10-11,13-15,24H,3-9H2,1-2H3,(H,25,26)
InChIKeyGGPWRHDTTXZLSU-UHFFFAOYSA-N
XLogP4.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 162115292
2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide
CID 66681522
N-[(1R,2S)-2-(dimethylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 58062966
2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
CID 162072307
2-methoxy-6-methylsulfanyl-N-[(4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 90290964
2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339569
N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179331
N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
CID 162588547
2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide
CID 54767266
1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381318
1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381254
tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate
CID 76682975

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 150286180) is N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCC(NC2CCC2)CC1.
What is the InChIKey of N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is GGPWRHDTTXZLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2S/c1-27-16-10-12(20(21,22)23)11-17(28-2)18(16)19(26)25-15-8-6-14(7-9-15)24-13-4-3-5-13/h10-11,13-15,24H,3-9H2,1-2H3,(H,25,26).
What are the key properties of N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 416.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 150286180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).