3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline

C27H34F3N3O — CID 143943265

IUPAC3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline
SMILESC=C(NC(c1ccccc1)C1(N2CCCCC2)CCC1)c1c(NC)cc(C(F)(F)F)cc1OC
InChIInChI=1S/C27H34F3N3O/c1-19(24-22(31-2)17-21(27(28,29)30)18-23(24)34-3)32-25(20-11-6-4-7-12-20)26(13-10-14-26)33-15-8-5-9-16-33/h4,6-7,11-12,17-18,25,31-32H,1,5,8-10,13-16H2,2-3H3
InChIKeyCAHGAZYXDSSKBM-UHFFFAOYSA-N
MW473.58 g/mol
LogP6.47
Rot. Bonds8

About 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline

3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline (PubChem CID 143943265) has the molecular formula C27H34F3N3O and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline
PubChem CID143943265
Molecular FormulaC27H34F3N3O
Molecular Weight473.58 g/mol
Exact Mass473.27
IUPAC Name3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline
SMILESC=C(NC(c1ccccc1)C1(N2CCCCC2)CCC1)c1c(NC)cc(C(F)(F)F)cc1OC
InChIInChI=1S/C27H34F3N3O/c1-19(24-22(31-2)17-21(27(28,29)30)18-23(24)34-3)32-25(20-11-6-4-7-12-20)26(13-10-14-26)33-15-8-5-9-16-33/h4,6-7,11-12,17-18,25,31-32H,1,5,8-10,13-16H2,2-3H3
InChIKeyCAHGAZYXDSSKBM-UHFFFAOYSA-N
XLogP6.47
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
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
N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179331
2-methylsulfanyl-N-[(1-morpholin-4-ylcyclobutyl)-phenylmethyl]-4-(trifluoromethyl)benzamide
CID 59197904
N-[(3-fluorophenyl)-(1-pyrrolidin-1-ylcyclobutyl)methyl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179423
2-methoxy-6-methyl-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylbutyl)-4-(trifluoromethyl)benzamide
CID 70878782
2,6-dichloro-N-[phenyl-(1-pyrrolidin-1-ylcyclopentyl)methyl]benzamide
CID 59347911
bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid
CID 23634524
2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide
CID 59197913
2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46850264
2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide
CID 54767266

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline (CID 143943265) is 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline is C=C(NC(c1ccccc1)C1(N2CCCCC2)CCC1)c1c(NC)cc(C(F)(F)F)cc1OC.
What is the InChIKey of 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline?
The InChIKey is CAHGAZYXDSSKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O/c1-19(24-22(31-2)17-21(27(28,29)30)18-23(24)34-3)32-25(20-11-6-4-7-12-20)26(13-10-14-26)33-15-8-5-9-16-33/h4,6-7,11-12,17-18,25,31-32H,1,5,8-10,13-16H2,2-3H3.
What are the key properties of 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline?
3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline has a molecular weight of 473.58 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-2-[1-[[phenyl-(1-piperidin-1-ylcyclobutyl)methyl]amino]ethenyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 143943265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).