8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

C29H30F3N5O4 — CID 66894103

IUPAC8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C29H30F3N5O4/c1-3-12-35-26-24(27(39)36(13-4-2)28(35)40)33-25(34-26)19-8-10-22(11-9-19)41-17-18-14-23(38)37(16-18)21-7-5-6-20(15-21)29(30,31)32/h5-11,15,18H,3-4,12-14,16-17H2,1-2H3,(H,33,34)
InChIKeyUSAQHNLWDQWPQP-UHFFFAOYSA-N
MW569.58 g/mol
LogP4.82
Rot. Bonds9

About 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66894103) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66894103
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC Name8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C29H30F3N5O4/c1-3-12-35-26-24(27(39)36(13-4-2)28(35)40)33-25(34-26)19-8-10-22(11-9-19)41-17-18-14-23(38)37(16-18)21-7-5-6-20(15-21)29(30,31)32/h5-11,15,18H,3-4,12-14,16-17H2,1-2H3,(H,33,34)
InChIKeyUSAQHNLWDQWPQP-UHFFFAOYSA-N
XLogP4.82
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66894103) is 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is USAQHNLWDQWPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-3-12-35-26-24(27(39)36(13-4-2)28(35)40)33-25(34-26)19-8-10-22(11-9-19)41-17-18-14-23(38)37(16-18)21-7-5-6-20(15-21)29(30,31)32/h5-11,15,18H,3-4,12-14,16-17H2,1-2H3,(H,33,34).
What are the key properties of 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 569.58 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66894103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).