7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

C25H26ClF3N4O5 — CID 129111991

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCCC(O)CCn1c(=O)c2c(n(C)c1=O)NC(Oc1cccc(OC(F)(F)F)c1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClF3N4O5/c1-3-17(34)11-12-32-22(35)20-21(31(2)24(32)36)30-23(33(20)14-15-7-9-16(26)10-8-15)37-18-5-4-6-19(13-18)38-25(27,28)29/h4-10,13,17,23,30,34H,3,11-12,14H2,1-2H3
InChIKeyHZKBFZUODHUVRQ-UHFFFAOYSA-N
MW554.95 g/mol
LogP4.05
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (PubChem CID 129111991) has the molecular formula C25H26ClF3N4O5 and a molecular weight of 554.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
PubChem CID129111991
Molecular FormulaC25H26ClF3N4O5
Molecular Weight554.95 g/mol
Exact Mass554.15
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCCC(O)CCn1c(=O)c2c(n(C)c1=O)NC(Oc1cccc(OC(F)(F)F)c1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClF3N4O5/c1-3-17(34)11-12-32-22(35)20-21(31(2)24(32)36)30-23(33(20)14-15-7-9-16(26)10-8-15)37-18-5-4-6-19(13-18)38-25(27,28)29/h4-10,13,17,23,30,34H,3,11-12,14H2,1-2H3
InChIKeyHZKBFZUODHUVRQ-UHFFFAOYSA-N
XLogP4.05
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.95
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (CID 129111991) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is CCC(O)CCn1c(=O)c2c(n(C)c1=O)NC(Oc1cccc(OC(F)(F)F)c1)N2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The InChIKey is HZKBFZUODHUVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O5/c1-3-17(34)11-12-32-22(35)20-21(31(2)24(32)36)30-23(33(20)14-15-7-9-16(26)10-8-15)37-18-5-4-6-19(13-18)38-25(27,28)29/h4-10,13,17,23,30,34H,3,11-12,14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione has a molecular weight of 554.95 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129111991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).