N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C23H27F3N2O2S — CID 46179331

IUPACN-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N(C)C)CCC1
InChIInChI=1S/C23H27F3N2O2S/c1-28(2)22(11-8-12-22)20(15-9-6-5-7-10-15)27-21(29)19-17(30-3)13-16(23(24,25)26)14-18(19)31-4/h5-7,9-10,13-14,20H,8,11-12H2,1-4H3,(H,27,29)
InChIKeyHWYDQYPUIGFWME-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.39
Rot. Bonds7

About N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46179331) has the molecular formula C23H27F3N2O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46179331
Molecular FormulaC23H27F3N2O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC NameN-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N(C)C)CCC1
InChIInChI=1S/C23H27F3N2O2S/c1-28(2)22(11-8-12-22)20(15-9-6-5-7-10-15)27-21(29)19-17(30-3)13-16(23(24,25)26)14-18(19)31-4/h5-7,9-10,13-14,20H,8,11-12H2,1-4H3,(H,27,29)
InChIKeyHWYDQYPUIGFWME-UHFFFAOYSA-N
XLogP5.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide
CID 46179515
4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide
CID 87501137
2,4-dichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-6-methoxybenzamide
CID 59347931
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-methylsulfanylbenzamide
CID 11537937
2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46850264
N-[(1R,2S)-2-(dimethylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 58062966
2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide
CID 54767266
2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide
CID 46849257
N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 150286180
N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46848417
2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide
CID 59347870
N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde
CID 143249871

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46179331) is N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N(C)C)CCC1.
What is the InChIKey of N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is HWYDQYPUIGFWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2S/c1-28(2)22(11-8-12-22)20(15-9-6-5-7-10-15)27-21(29)19-17(30-3)13-16(23(24,25)26)14-18(19)31-4/h5-7,9-10,13-14,20H,8,11-12H2,1-4H3,(H,27,29).
What are the key properties of N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 452.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46179331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).