3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one

C19H27F3N2O3 — CID 119396765

IUPAC3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCCN(C(=O)CCc2ccc(OCC(F)(F)F)c(OC)c2)C1
InChIInChI=1S/C19H27F3N2O3/c1-23-11-15-4-3-9-24(12-15)18(25)8-6-14-5-7-16(17(10-14)26-2)27-13-19(20,21)22/h5,7,10,15,23H,3-4,6,8-9,11-13H2,1-2H3
InChIKeyYGKVVXRMBIXVGP-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.03
Rot. Bonds8

About 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one

3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 119396765) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID119396765
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Name3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCCN(C(=O)CCc2ccc(OCC(F)(F)F)c(OC)c2)C1
InChIInChI=1S/C19H27F3N2O3/c1-23-11-15-4-3-9-24(12-15)18(25)8-6-14-5-7-16(17(10-14)26-2)27-13-19(20,21)22/h5,7,10,15,23H,3-4,6,8-9,11-13H2,1-2H3
InChIKeyYGKVVXRMBIXVGP-UHFFFAOYSA-N
XLogP3.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 119379360
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 52532296
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 120659217
2-(2-methoxy-4-prop-1-enylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 126795143
methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate
CID 95784977
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119397988
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119377861
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
N-[[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932804

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 119396765) is 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNCC1CCCN(C(=O)CCc2ccc(OCC(F)(F)F)c(OC)c2)C1.
What is the InChIKey of 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YGKVVXRMBIXVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-23-11-15-4-3-9-24(12-15)18(25)8-6-14-5-7-16(17(10-14)26-2)27-13-19(20,21)22/h5,7,10,15,23H,3-4,6,8-9,11-13H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 388.43 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119396765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).