7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one

C29H31ClF4N4O5 — CID 130445928

IUPAC7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one
SMILESCN1c2nc(Cc3cc(OC(F)(F)F)ccc3F)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCOC2CCCCO2)C1O
InChIInChI=1S/C29H31ClF4N4O5/c1-36-26-25(27(39)37(28(36)40)12-4-14-42-24-5-2-3-13-41-24)38(17-18-6-8-20(30)9-7-18)23(35-26)16-19-15-21(10-11-22(19)31)43-29(32,33)34/h6-11,15,24,28,40H,2-5,12-14,16-17H2,1H3
InChIKeyZMHZIDKPVCIJMM-UHFFFAOYSA-N
MW627.04 g/mol
LogP5.31
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one

7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one (PubChem CID 130445928) has the molecular formula C29H31ClF4N4O5 and a molecular weight of 627.04 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one
PubChem CID130445928
Molecular FormulaC29H31ClF4N4O5
Molecular Weight627.04 g/mol
Exact Mass626.19
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one
SMILESCN1c2nc(Cc3cc(OC(F)(F)F)ccc3F)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCOC2CCCCO2)C1O
InChIInChI=1S/C29H31ClF4N4O5/c1-36-26-25(27(39)37(28(36)40)12-4-14-42-24-5-2-3-13-41-24)38(17-18-6-8-20(30)9-7-18)23(35-26)16-19-15-21(10-11-22(19)31)43-29(32,33)34/h6-11,15,24,28,40H,2-5,12-14,16-17H2,1H3
InChIKeyZMHZIDKPVCIJMM-UHFFFAOYSA-N
XLogP5.31
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.04
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one (CID 130445928) is 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one is CN1c2nc(Cc3cc(OC(F)(F)F)ccc3F)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCOC2CCCCO2)C1O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one?
The InChIKey is ZMHZIDKPVCIJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF4N4O5/c1-36-26-25(27(39)37(28(36)40)12-4-14-42-24-5-2-3-13-41-24)38(17-18-6-8-20(30)9-7-18)23(35-26)16-19-15-21(10-11-22(19)31)43-29(32,33)34/h6-11,15,24,28,40H,2-5,12-14,16-17H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one?
7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one has a molecular weight of 627.04 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-hydroxy-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2H-purin-6-one is sourced from PubChem (CID 130445928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).