4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one

C23H20ClF4N3O4 — CID 121448380

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H20ClF4N3O4/c1-30-21(31-6-8-33-9-7-31)12-20(29-22(30)32)34-13-14-2-5-19(18(25)10-14)35-15-3-4-17(24)16(11-15)23(26,27)28/h2-5,10-12H,6-9,13H2,1H3
InChIKeyHGMODZYWSFTDMK-UHFFFAOYSA-N
MW513.88 g/mol
LogP4.80
Rot. Bonds6

About 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one (PubChem CID 121448380) has the molecular formula C23H20ClF4N3O4 and a molecular weight of 513.88 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
PubChem CID121448380
Molecular FormulaC23H20ClF4N3O4
Molecular Weight513.88 g/mol
Exact Mass513.11
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H20ClF4N3O4/c1-30-21(31-6-8-33-9-7-31)12-20(29-22(30)32)34-13-14-2-5-19(18(25)10-14)35-15-3-4-17(24)16(11-15)23(26,27)28/h2-5,10-12H,6-9,13H2,1H3
InChIKeyHGMODZYWSFTDMK-UHFFFAOYSA-N
XLogP4.80
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.88
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one (CID 121448380) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one is Cn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O.
What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The InChIKey is HGMODZYWSFTDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N3O4/c1-30-21(31-6-8-33-9-7-31)12-20(29-22(30)32)34-13-14-2-5-19(18(25)10-14)35-15-3-4-17(24)16(11-15)23(26,27)28/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one has a molecular weight of 513.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one is sourced from PubChem (CID 121448380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).