[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone

C28H35F3N4O3 — CID 90017529

IUPAC[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1)N1CCC[C@@H]1CO
InChIInChI=1S/C28H35F3N4O3/c29-28(30,31)27(10-2-11-27)19-34-13-8-20(9-14-34)18-38-25-16-32-24(15-33-25)21-4-6-22(7-5-21)26(37)35-12-1-3-23(35)17-36/h4-7,15-16,20,23,36H,1-3,8-14,17-19H2/t23-/m1/s1
InChIKeyVADAXOJEPCGZOO-HSZRJFAPSA-N
MW532.61 g/mol
LogP4.56
Rot. Bonds8

About [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone (PubChem CID 90017529) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone
PubChem CID90017529
Molecular FormulaC28H35F3N4O3
Molecular Weight532.61 g/mol
Exact Mass532.27
IUPAC Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1)N1CCC[C@@H]1CO
InChIInChI=1S/C28H35F3N4O3/c29-28(30,31)27(10-2-11-27)19-34-13-8-20(9-14-34)18-38-25-16-32-24(15-33-25)21-4-6-22(7-5-21)26(37)35-12-1-3-23(35)17-36/h4-7,15-16,20,23,36H,1-3,8-14,17-19H2/t23-/m1/s1
InChIKeyVADAXOJEPCGZOO-HSZRJFAPSA-N
XLogP4.56
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone?
The IUPAC name of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone (CID 90017529) is [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone?
The canonical SMILES for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone is O=C(c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1)N1CCC[C@@H]1CO.
What is the InChIKey of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone?
The InChIKey is VADAXOJEPCGZOO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c29-28(30,31)27(10-2-11-27)19-34-13-8-20(9-14-34)18-38-25-16-32-24(15-33-25)21-4-6-22(7-5-21)26(37)35-12-1-3-23(35)17-36/h4-7,15-16,20,23,36H,1-3,8-14,17-19H2/t23-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone?
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone has a molecular weight of 532.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]methanone is sourced from PubChem (CID 90017529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).