5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid

C39H46BrF7N6O4 — CID 90017555

IUPAC5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid
SMILESFC(F)(F)C1(CN2CCC(COc3ncc(Br)cn3)CC2)CCC1.O=C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)c(F)c1
InChIInChI=1S/C23H25F4N3O3.C16H21BrF3N3O/c24-19-10-16(20(31)32)2-3-18(19)17-11-28-21(29-12-17)33-13-15-4-8-30(9-5-15)14-22(6-1-7-22)23(25,26)27;17-13-8-21-14(22-9-13)24-10-12-2-6-23(7-3-12)11-15(4-1-5-15)16(18,19)20/h2-3,10-12,15H,1,4-9,13-14H2,(H,31,32);8-9,12H,1-7,10-11H2
InChIKeyPSDQIDNEPMVORQ-UHFFFAOYSA-N
MW875.72 g/mol
LogP8.87
Rot. Bonds12

About 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid

5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid (PubChem CID 90017555) has the molecular formula C39H46BrF7N6O4 and a molecular weight of 875.72 g/mol. Its IUPAC name is 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid
PubChem CID90017555
Molecular FormulaC39H46BrF7N6O4
Molecular Weight875.72 g/mol
Exact Mass874.27
IUPAC Name5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid
SMILESFC(F)(F)C1(CN2CCC(COc3ncc(Br)cn3)CC2)CCC1.O=C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)c(F)c1
InChIInChI=1S/C23H25F4N3O3.C16H21BrF3N3O/c24-19-10-16(20(31)32)2-3-18(19)17-11-28-21(29-12-17)33-13-15-4-8-30(9-5-15)14-22(6-1-7-22)23(25,26)27;17-13-8-21-14(22-9-13)24-10-12-2-6-23(7-3-12)11-15(4-1-5-15)16(18,19)20/h2-3,10-12,15H,1,4-9,13-14H2,(H,31,32);8-9,12H,1-7,10-11H2
InChIKeyPSDQIDNEPMVORQ-UHFFFAOYSA-N
XLogP8.87
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.72
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 141382293
[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 90018474
methyl 3-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoate
CID 90018128
(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118126271
1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
CID 118109742
methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109656
[3-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 90018249
4-[[3-fluoro-4-(3-fluorophenyl)phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine
CID 141382172
4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
CID 90017570
(2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide
CID 147520994
2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 146229160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid (CID 90017555) is 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid is FC(F)(F)C1(CN2CCC(COc3ncc(Br)cn3)CC2)CCC1.O=C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)c(F)c1.
What is the InChIKey of 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid?
The InChIKey is PSDQIDNEPMVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O3.C16H21BrF3N3O/c24-19-10-16(20(31)32)2-3-18(19)17-11-28-21(29-12-17)33-13-15-4-8-30(9-5-15)14-22(6-1-7-22)23(25,26)27;17-13-8-21-14(22-9-13)24-10-12-2-6-23(7-3-12)11-15(4-1-5-15)16(18,19)20/h2-3,10-12,15H,1,4-9,13-14H2,(H,31,32);8-9,12H,1-7,10-11H2.
What are the key properties of 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid?
5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid has a molecular weight of 875.72 g/mol, XLogP of 8.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidine;3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 90017555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).