1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C20H20Cl2F3N3O2 — CID 122516850

IUPAC1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESNCc1cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H20Cl2F3N3O2/c21-15-4-3-12(6-16(15)22)9-19(29)28-5-1-2-14(11-28)30-18-8-13(10-26)7-17(27-18)20(23,24)25/h3-4,6-8,14H,1-2,5,9-11,26H2/t14-/m0/s1
InChIKeyRAVIQFQJZMTUBX-AWEZNQCLSA-N
MW462.30 g/mol
LogP4.48
Rot. Bonds5

About 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 122516850) has the molecular formula C20H20Cl2F3N3O2 and a molecular weight of 462.30 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID122516850
Molecular FormulaC20H20Cl2F3N3O2
Molecular Weight462.30 g/mol
Exact Mass461.09
IUPAC Name1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESNCc1cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H20Cl2F3N3O2/c21-15-4-3-12(6-16(15)22)9-19(29)28-5-1-2-14(11-28)30-18-8-13(10-26)7-17(27-18)20(23,24)25/h3-4,6-8,14H,1-2,5,9-11,26H2/t14-/m0/s1
InChIKeyRAVIQFQJZMTUBX-AWEZNQCLSA-N
XLogP4.48
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 122536455
2-(3,4-dichlorophenyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 47735745
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 122260312
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
1-[2-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-6-azaspiro[3.4]octan-6-yl]ethanone
CID 122516824
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 122260311
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254
2-(3,4-dichlorophenyl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313849

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 122516850) is 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone is NCc1cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is RAVIQFQJZMTUBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O2/c21-15-4-3-12(6-16(15)22)9-19(29)28-5-1-2-14(11-28)30-18-8-13(10-26)7-17(27-18)20(23,24)25/h3-4,6-8,14H,1-2,5,9-11,26H2/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 462.30 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 122516850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).