[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone

C23H22F2N4O2 — CID 134503558

IUPAC[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
SMILESCc1ccc(O[C@@H]2CCCN(C(=O)c3cccc(F)c3-c3ncc(F)cn3)[C@H]2C)nc1
InChIInChI=1S/C23H22F2N4O2/c1-14-8-9-20(26-11-14)31-19-7-4-10-29(15(19)2)23(30)17-5-3-6-18(25)21(17)22-27-12-16(24)13-28-22/h3,5-6,8-9,11-13,15,19H,4,7,10H2,1-2H3/t15-,19+/m0/s1
InChIKeyTVSDXMAMRUYGAX-HNAYVOBHSA-N
MW424.45 g/mol
LogP4.20
Rot. Bonds4

About [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone (PubChem CID 134503558) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
PubChem CID134503558
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
SMILESCc1ccc(O[C@@H]2CCCN(C(=O)c3cccc(F)c3-c3ncc(F)cn3)[C@H]2C)nc1
InChIInChI=1S/C23H22F2N4O2/c1-14-8-9-20(26-11-14)31-19-7-4-10-29(15(19)2)23(30)17-5-3-6-18(25)21(17)22-27-12-16(24)13-28-22/h3,5-6,8-9,11-13,15,19H,4,7,10H2,1-2H3/t15-,19+/m0/s1
InChIKeyTVSDXMAMRUYGAX-HNAYVOBHSA-N
XLogP4.20
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175790688
[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90405691
[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 90404688
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702430
[3-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 134503118
(2-fluoro-6-pyrimidin-2-ylphenyl)-[2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 123739011
[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 90404312
[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118940632
[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123333120
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320050
[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,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702375

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone (CID 134503558) is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone is Cc1ccc(O[C@@H]2CCCN(C(=O)c3cccc(F)c3-c3ncc(F)cn3)[C@H]2C)nc1.
What is the InChIKey of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The InChIKey is TVSDXMAMRUYGAX-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-14-8-9-20(26-11-14)31-19-7-4-10-29(15(19)2)23(30)17-5-3-6-18(25)21(17)22-27-12-16(24)13-28-22/h3,5-6,8-9,11-13,15,19H,4,7,10H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone?
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone has a molecular weight of 424.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 134503558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).