[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone

C17H18F3N5O2 — CID 122536455

IUPAC[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESNCc1cc(O[C@H]2CCCN(C(=O)c3cncnc3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)14-4-11(6-21)5-15(24-14)27-13-2-1-3-25(9-13)16(26)12-7-22-10-23-8-12/h4-5,7-8,10,13H,1-3,6,9,21H2/t13-/m0/s1
InChIKeyWGCOQYDRMPFAMN-ZDUSSCGKSA-N
MW381.36 g/mol
LogP2.03
Rot. Bonds4

About [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone

[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 122536455) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID122536455
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESNCc1cc(O[C@H]2CCCN(C(=O)c3cncnc3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)14-4-11(6-21)5-15(24-14)27-13-2-1-3-25(9-13)16(26)12-7-22-10-23-8-12/h4-5,7-8,10,13H,1-3,6,9,21H2/t13-/m0/s1
InChIKeyWGCOQYDRMPFAMN-ZDUSSCGKSA-N
XLogP2.03
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone with MolForge

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Related Compounds

1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 122516850
[3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone
CID 122516201
1-[2-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-6-azaspiro[3.4]octan-6-yl]ethanone
CID 122516824
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 122516975
(5-hydroxy-3-pyridinyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267692
(6-ethoxy-3-pyridinyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267643
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone;hydrochloride
CID 122516938
(2-pyrimidin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 134503210
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 122260367
(3-bromopiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922724
1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide
CID 102921864
[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
CID 125137843

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone (CID 122536455) is [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone is NCc1cc(O[C@H]2CCCN(C(=O)c3cncnc3)C2)nc(C(F)(F)F)c1.
What is the InChIKey of [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is WGCOQYDRMPFAMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)14-4-11(6-21)5-15(24-14)27-13-2-1-3-25(9-13)16(26)12-7-22-10-23-8-12/h4-5,7-8,10,13H,1-3,6,9,21H2/t13-/m0/s1.
What are the key properties of [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone?
[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 381.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 122536455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).