2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone

C37H28F6N6O4 — CID 159753984

IUPAC2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone
SMILESCC(C)C(O)(c1cncnc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1.O=C(c1cncnc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C20H18F3N3O2.C17H10F3N3O2/c1-13(2)19(27,15-9-24-12-25-10-15)18-8-7-17(11-26-18)28-16-5-3-14(4-6-16)20(21,22)23;18-17(19,20)12-1-3-13(4-2-12)25-14-5-6-15(23-9-14)16(24)11-7-21-10-22-8-11/h3-13,27H,1-2H3;1-10H
InChIKeyNEAAEDFKESWJRO-UHFFFAOYSA-N
MW734.66 g/mol
LogP8.49
Rot. Bonds9

About 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone

2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone (PubChem CID 159753984) has the molecular formula C37H28F6N6O4 and a molecular weight of 734.66 g/mol. Its IUPAC name is 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone.

Molecular Properties

Compound Name2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone
PubChem CID159753984
Molecular FormulaC37H28F6N6O4
Molecular Weight734.66 g/mol
Exact Mass734.21
IUPAC Name2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone
SMILESCC(C)C(O)(c1cncnc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1.O=C(c1cncnc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C20H18F3N3O2.C17H10F3N3O2/c1-13(2)19(27,15-9-24-12-25-10-15)18-8-7-17(11-26-18)28-16-5-3-14(4-6-16)20(21,22)23;18-17(19,20)12-1-3-13(4-2-12)25-14-5-6-15(23-9-14)16(24)11-7-21-10-22-8-11/h3-13,27H,1-2H3;1-10H
InChIKeyNEAAEDFKESWJRO-UHFFFAOYSA-N
XLogP8.49
TPSA133.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.66
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(Pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
CID 58456809
2-[4-(Difluoromethoxy)phenyl]-7-pyrimidin-5-ylfuro[3,2-b]pyridine
CID 66779936
5-[4-[[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid
CID 67218348
Pyrimidin-5-yl(5-(4-(trifluoromethyl)phenoxy)pyridin-2-yl)methanone
CID 118431397
Pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenoxy]pyridin-2-yl]methanone
CID 118431451
[5-[4-(Difluoromethyl)phenoxy]-2-pyridinyl]-pyrimidin-5-ylmethanone
CID 123335144
2-[6-(1,1-Difluoroethyl)-2-pyridinyl]-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-[5-fluoro-6-(1-fluoroethyl)-2-pyridinyl]-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
CID 123597482
2-Cycloheptyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(4-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
CID 123965770
2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
CID 158234113
(5-Fluoro-2-pyridinyl)-pyrimidin-5-ylmethanone;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone;4-(trifluoromethyl)phenol
CID 158648788
2-[5-(1,1-Difluoroethyl)-2-pyridinyl]-1-[6-ethyl-4-[(5-fluoro-3-pyridinyl)oxy]-2-pyridinyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-[6-ethyl-4-[(5-fluoro-3-pyridinyl)oxy]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(6-ethyl-4-pyrimidin-5-yloxy-2-pyridinyl)-2-(5-methyl-2-pyridinyl)ethanone
CID 158685563
2,2-Dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
CID 158909623

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone?
The IUPAC name of 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone (CID 159753984) is 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone.
What is the SMILES notation for 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone?
The canonical SMILES for 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone is CC(C)C(O)(c1cncnc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1.O=C(c1cncnc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone?
The InChIKey is NEAAEDFKESWJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2.C17H10F3N3O2/c1-13(2)19(27,15-9-24-12-25-10-15)18-8-7-17(11-26-18)28-16-5-3-14(4-6-16)20(21,22)23;18-17(19,20)12-1-3-13(4-2-12)25-14-5-6-15(23-9-14)16(24)11-7-21-10-22-8-11/h3-13,27H,1-2H3;1-10H.
What are the key properties of 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone?
2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone has a molecular weight of 734.66 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-1-ol;pyrimidin-5-yl-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 159753984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).