4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one

C23H19ClF5N3O4 — CID 121448368

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCOCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H19ClF5N3O4/c1-31-20(32-4-6-34-7-5-32)11-19(30-22(31)33)35-12-13-8-17(25)21(18(26)9-13)36-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3
InChIKeyAWWXPCCSNMKHGY-UHFFFAOYSA-N
MW531.87 g/mol
LogP4.94
Rot. Bonds6

About 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one (PubChem CID 121448368) has the molecular formula C23H19ClF5N3O4 and a molecular weight of 531.87 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
PubChem CID121448368
Molecular FormulaC23H19ClF5N3O4
Molecular Weight531.87 g/mol
Exact Mass531.10
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCOCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H19ClF5N3O4/c1-31-20(32-4-6-34-7-5-32)11-19(30-22(31)33)35-12-13-8-17(25)21(18(26)9-13)36-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3
InChIKeyAWWXPCCSNMKHGY-UHFFFAOYSA-N
XLogP4.94
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.87
LogP ≤ 54.94
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]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one (CID 121448368) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one is Cn1c(N2CCOCC2)cc(OCc2cc(F)c(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]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The InChIKey is AWWXPCCSNMKHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5N3O4/c1-31-20(32-4-6-34-7-5-32)11-19(30-22(31)33)35-12-13-8-17(25)21(18(26)9-13)36-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one has a molecular weight of 531.87 g/mol, XLogP of 4.94, 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]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one is sourced from PubChem (CID 121448368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).