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

C20H14ClF5N2O4 — CID 121448406

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one
SMILESCOc1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIInChI=1S/C20H14ClF5N2O4/c1-28-17(30-2)8-16(27-19(28)29)31-9-10-5-14(22)18(15(23)6-10)32-11-3-4-13(21)12(7-11)20(24,25)26/h3-8H,9H2,1-2H3
InChIKeyLABQCJCOJDAOTP-UHFFFAOYSA-N
MW476.79 g/mol
LogP5.11
Rot. Bonds6

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

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one (PubChem CID 121448406) has the molecular formula C20H14ClF5N2O4 and a molecular weight of 476.79 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one
PubChem CID121448406
Molecular FormulaC20H14ClF5N2O4
Molecular Weight476.79 g/mol
Exact Mass476.06
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one
SMILESCOc1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIInChI=1S/C20H14ClF5N2O4/c1-28-17(30-2)8-16(27-19(28)29)31-9-10-5-14(22)18(15(23)6-10)32-11-3-4-13(21)12(7-11)20(24,25)26/h3-8H,9H2,1-2H3
InChIKeyLABQCJCOJDAOTP-UHFFFAOYSA-N
XLogP5.11
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 55.11
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-methoxy-1-methylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one (CID 121448406) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one is COc1cc(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-methoxy-1-methylpyrimidin-2-one?
The InChIKey is LABQCJCOJDAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF5N2O4/c1-28-17(30-2)8-16(27-19(28)29)31-9-10-5-14(22)18(15(23)6-10)32-11-3-4-13(21)12(7-11)20(24,25)26/h3-8H,9H2,1-2H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one has a molecular weight of 476.79 g/mol, XLogP of 5.11, 6 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-methoxy-1-methylpyrimidin-2-one is sourced from PubChem (CID 121448406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).