1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C22H23F6N3O4 — CID 122516919

IUPAC1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESNCc1cc(O[C@H]2CCCN(C(=O)Cc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22F3N3O2.C2HF3O2/c21-20(22,23)17-9-15(12-24)10-18(25-17)28-16-7-4-8-26(13-16)19(27)11-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-3,5-6,9-10,16H,4,7-8,11-13,24H2;(H,6,7)/t16-;/m0./s1
InChIKeyMIVDDXMSTKYDPY-NTISSMGPSA-N
MW507.43 g/mol
LogP3.80
Rot. Bonds5

About 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 122516919) has the molecular formula C22H23F6N3O4 and a molecular weight of 507.43 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID122516919
Molecular FormulaC22H23F6N3O4
Molecular Weight507.43 g/mol
Exact Mass507.16
IUPAC Name1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESNCc1cc(O[C@H]2CCCN(C(=O)Cc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22F3N3O2.C2HF3O2/c21-20(22,23)17-9-15(12-24)10-18(25-17)28-16-7-4-8-26(13-16)19(27)11-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-3,5-6,9-10,16H,4,7-8,11-13,24H2;(H,6,7)/t16-;/m0./s1
InChIKeyMIVDDXMSTKYDPY-NTISSMGPSA-N
XLogP3.80
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pat-1251
CID 122536283
(3R)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylpiperidine-1-carboxamide
CID 122517020
(3S)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylpiperidine-1-carboxamide
CID 122517043
[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 132253032
PAT-1251 Hydrochloride
CID 132253084
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-[(2R)-2,3-dihydroxypropyl]benzamide;hydrochloride
CID 132253151
(2S)-N-[(1R)-2-hydroxy-1-[2-methyl-6-[(2S)-2-methylbutoxy]-3-pyridinyl]ethyl]-2-phenylpropanamide
CID 118730012
[2-[2-Oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid
CID 137639805
US11072585, Example 66
CID 122516806
US11072585, Example 9
CID 122516810
US11072585, Example 21
CID 122516813
(3R)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 122516814

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 122516919) is 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is NCc1cc(O[C@H]2CCCN(C(=O)Cc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MIVDDXMSTKYDPY-NTISSMGPSA-N. The full InChI is InChI=1S/C20H22F3N3O2.C2HF3O2/c21-20(22,23)17-9-15(12-24)10-18(25-17)28-16-7-4-8-26(13-16)19(27)11-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-3,5-6,9-10,16H,4,7-8,11-13,24H2;(H,6,7)/t16-;/m0./s1.
What are the key properties of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 507.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).