[2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

C22H19F4N5O2 — CID 126746566

IUPAC[2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cn3)C2)c1-c1ncc(F)cn1
InChIInChI=1S/C22H19F4N5O2/c1-13-4-2-6-17(18(13)19-27-10-15(23)11-28-19)20(32)31-7-3-5-16(12-31)33-21-29-8-14(9-30-21)22(24,25)26/h2,4,6,8-11,16H,3,5,7,12H2,1H3/t16-/m1/s1
InChIKeyTZMKGONCMOIXGQ-MRXNPFEDSA-N
MW461.42 g/mol
LogP4.08
Rot. Bonds4

About [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

[2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 126746566) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID126746566
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Name[2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cn3)C2)c1-c1ncc(F)cn1
InChIInChI=1S/C22H19F4N5O2/c1-13-4-2-6-17(18(13)19-27-10-15(23)11-28-19)20(32)31-7-3-5-16(12-31)33-21-29-8-14(9-30-21)22(24,25)26/h2,4,6,8-11,16H,3,5,7,12H2,1H3/t16-/m1/s1
InChIKeyTZMKGONCMOIXGQ-MRXNPFEDSA-N
XLogP4.08
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-fluorophenyl)-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122258327
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 134503624
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methylphenyl)methanone
CID 122258311
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 122258315
[3-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 134503118
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 122258424
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 122161002
1-[5-[3-(5-fluoropyrimidin-2-yl)oxypiperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 122267223
(3-fluoro-4-methoxyphenyl)-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122160980
1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpropan-1-one
CID 122258285
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122160225
[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134503259

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (CID 126746566) is [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cn3)C2)c1-c1ncc(F)cn1.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is TZMKGONCMOIXGQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-13-4-2-6-17(18(13)19-27-10-15(23)11-28-19)20(32)31-7-3-5-16(12-31)33-21-29-8-14(9-30-21)22(24,25)26/h2,4,6,8-11,16H,3,5,7,12H2,1H3/t16-/m1/s1.
What are the key properties of [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 461.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)-3-methylphenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 126746566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).