4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one

C23H21ClF5N3O3 — CID 121448337

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one
SMILESCCN(CC)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIInChI=1S/C23H21ClF5N3O3/c1-4-32(5-2)20-11-19(30-22(33)31(20)3)34-12-13-8-17(25)21(18(26)9-13)35-14-6-7-16(24)15(10-14)23(27,28)29/h6-11H,4-5,12H2,1-3H3
InChIKeyXCLOHPFOALUOLZ-UHFFFAOYSA-N
MW517.88 g/mol
LogP5.95
Rot. Bonds8

About 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one (PubChem CID 121448337) has the molecular formula C23H21ClF5N3O3 and a molecular weight of 517.88 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one
PubChem CID121448337
Molecular FormulaC23H21ClF5N3O3
Molecular Weight517.88 g/mol
Exact Mass517.12
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one
SMILESCCN(CC)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIInChI=1S/C23H21ClF5N3O3/c1-4-32(5-2)20-11-19(30-22(33)31(20)3)34-12-13-8-17(25)21(18(26)9-13)35-14-6-7-16(24)15(10-14)23(27,28)29/h6-11H,4-5,12H2,1-3H3
InChIKeyXCLOHPFOALUOLZ-UHFFFAOYSA-N
XLogP5.95
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.88
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one (CID 121448337) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one is CCN(CC)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C.
What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one?
The InChIKey is XCLOHPFOALUOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N3O3/c1-4-32(5-2)20-11-19(30-22(33)31(20)3)34-12-13-8-17(25)21(18(26)9-13)35-14-6-7-16(24)15(10-14)23(27,28)29/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one has a molecular weight of 517.88 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one is sourced from PubChem (CID 121448337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).