(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone

C27H33F3N4O3 — CID 118126271

IUPAC(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1)N1CCC(O)C1
InChIInChI=1S/C27H33F3N4O3/c28-27(29,30)26(9-1-10-26)18-33-11-6-19(7-12-33)17-37-25-31-14-22(15-32-25)20-2-4-21(5-3-20)24(36)34-13-8-23(35)16-34/h2-5,14-15,19,23,35H,1,6-13,16-18H2
InChIKeyAKZHQZZZLGAQEG-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.17
Rot. Bonds7

About (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone

(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone (PubChem CID 118126271) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
PubChem CID118126271
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1)N1CCC(O)C1
InChIInChI=1S/C27H33F3N4O3/c28-27(29,30)26(9-1-10-26)18-33-11-6-19(7-12-33)17-37-25-31-14-22(15-32-25)20-2-4-21(5-3-20)24(36)34-13-8-23(35)16-34/h2-5,14-15,19,23,35H,1,6-13,16-18H2
InChIKeyAKZHQZZZLGAQEG-UHFFFAOYSA-N
XLogP4.17
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017622
[(3S)-3-hydroxypiperidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017566
(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017000
[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 90018474
[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017197
[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone
CID 162613575
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 146229160
[3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 141382293
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 72699662
[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
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
[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 90017933

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone (CID 118126271) is (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone is O=C(c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1)N1CCC(O)C1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone?
The InChIKey is AKZHQZZZLGAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c28-27(29,30)26(9-1-10-26)18-33-11-6-19(7-12-33)17-37-25-31-14-22(15-32-25)20-2-4-21(5-3-20)24(36)34-13-8-23(35)16-34/h2-5,14-15,19,23,35H,1,6-13,16-18H2.
What are the key properties of (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone?
(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone has a molecular weight of 518.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone is sourced from PubChem (CID 118126271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).