3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione

C28H31ClF3N3O5 — CID 123888273

IUPAC3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione
SMILESCOc1cc(CN(CCC(F)(F)F)C(CC(C)=O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C28H31ClF3N3O5/c1-19(36)16-23(21-5-7-22(29)8-6-21)34(13-11-28(30,31)32)18-20-4-9-24(25(17-20)39-3)40-15-14-35-26(37)10-12-33(2)27(35)38/h4-10,12,17,23H,11,13-16,18H2,1-3H3
InChIKeyJEZPIZKADJBISG-UHFFFAOYSA-N
MW582.02 g/mol
LogP4.76
Rot. Bonds13

About 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione

3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione (PubChem CID 123888273) has the molecular formula C28H31ClF3N3O5 and a molecular weight of 582.02 g/mol. Its IUPAC name is 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione
PubChem CID123888273
Molecular FormulaC28H31ClF3N3O5
Molecular Weight582.02 g/mol
Exact Mass581.19
IUPAC Name3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione
SMILESCOc1cc(CN(CCC(F)(F)F)C(CC(C)=O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C28H31ClF3N3O5/c1-19(36)16-23(21-5-7-22(29)8-6-21)34(13-11-28(30,31)32)18-20-4-9-24(25(17-20)39-3)40-15-14-35-26(37)10-12-33(2)27(35)38/h4-10,12,17,23H,11,13-16,18H2,1-3H3
InChIKeyJEZPIZKADJBISG-UHFFFAOYSA-N
XLogP4.76
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.02
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione (CID 123888273) is 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione is COc1cc(CN(CCC(F)(F)F)C(CC(C)=O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O.
What is the InChIKey of 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is JEZPIZKADJBISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N3O5/c1-19(36)16-23(21-5-7-22(29)8-6-21)34(13-11-28(30,31)32)18-20-4-9-24(25(17-20)39-3)40-15-14-35-26(37)10-12-33(2)27(35)38/h4-10,12,17,23H,11,13-16,18H2,1-3H3.
What are the key properties of 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione?
3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 582.02 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 123888273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).