1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone

C16H23FN2O2 — CID 97024559

IUPAC1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@H]2C)cc1F
InChIInChI=1S/C16H23FN2O2/c1-11-10-19(12(2)20)7-6-15(11)18-9-13-4-5-16(21-3)14(17)8-13/h4-5,8,11,15,18H,6-7,9-10H2,1-3H3/t11-,15-/m1/s1
InChIKeyVRMLTSVLFSWORF-IAQYHMDHSA-N
MW294.37 g/mol
LogP2.18
Rot. Bonds4

About 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone

1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97024559) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97024559
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@H]2C)cc1F
InChIInChI=1S/C16H23FN2O2/c1-11-10-19(12(2)20)7-6-15(11)18-9-13-4-5-16(21-3)14(17)8-13/h4-5,8,11,15,18H,6-7,9-10H2,1-3H3/t11-,15-/m1/s1
InChIKeyVRMLTSVLFSWORF-IAQYHMDHSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101122
1-[(3R,4S)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101125
(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98768217
1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 71927585
cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97029688
1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093572
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63993879
1-[(3R,4S)-4-[(5-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093478
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513568
1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093534
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093520

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone (CID 97024559) is 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone is COc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@H]2C)cc1F.
What is the InChIKey of 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is VRMLTSVLFSWORF-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11-10-19(12(2)20)7-6-15(11)18-9-13-4-5-16(21-3)14(17)8-13/h4-5,8,11,15,18H,6-7,9-10H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 294.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97024559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).