[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C19H18F2N6O2 — CID 90405691

IUPAC[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Oc2ncc(F)cn2)CCCN1C(=O)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C19H18F2N6O2/c1-12-16(29-19-22-10-13(20)11-23-19)6-3-9-26(12)18(28)14-4-2-5-15(21)17(14)27-24-7-8-25-27/h2,4-5,7-8,10-12,16H,3,6,9H2,1H3/t12-,16+/m0/s1
InChIKeyZYSABLHBRVDQRZ-BLLLJJGKSA-N
MW400.39 g/mol
LogP2.41
Rot. Bonds4

About [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90405691) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID90405691
Molecular FormulaC19H18F2N6O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC Name[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Oc2ncc(F)cn2)CCCN1C(=O)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C19H18F2N6O2/c1-12-16(29-19-22-10-13(20)11-23-19)6-3-9-26(12)18(28)14-4-2-5-15(21)17(14)27-24-7-8-25-27/h2,4-5,7-8,10-12,16H,3,6,9H2,1H3/t12-,16+/m0/s1
InChIKeyZYSABLHBRVDQRZ-BLLLJJGKSA-N
XLogP2.41
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 90404312
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 134503558
[3-[(5-fluoro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123296473
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702375
[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 90404688
[3-[(5-chloro-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 123541791
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939446
(2-fluorophenyl)-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122258327
[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90442581
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118320169
(2-fluoro-6-pyrimidin-2-ylphenyl)-[2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 123739011
[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123333120

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 90405691) is [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is C[C@H]1[C@H](Oc2ncc(F)cn2)CCCN1C(=O)c1cccc(F)c1-n1nccn1.
What is the InChIKey of [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZYSABLHBRVDQRZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H18F2N6O2/c1-12-16(29-19-22-10-13(20)11-23-19)6-3-9-26(12)18(28)14-4-2-5-15(21)17(14)27-24-7-8-25-27/h2,4-5,7-8,10-12,16H,3,6,9H2,1H3/t12-,16+/m0/s1.
What are the key properties of [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 400.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90405691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).