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

C23H19ClF5N3O3 — CID 121448402

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one
SMILESCN(c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C)C1CC1
InChIInChI=1S/C23H19ClF5N3O3/c1-31(13-3-4-13)20-10-19(30-22(33)32(20)2)34-11-12-7-17(25)21(18(26)8-12)35-14-5-6-16(24)15(9-14)23(27,28)29/h5-10,13H,3-4,11H2,1-2H3
InChIKeyXBEMBJJFOOIYGP-UHFFFAOYSA-N
MW515.87 g/mol
LogP5.70
Rot. Bonds7

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

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one (PubChem CID 121448402) has the molecular formula C23H19ClF5N3O3 and a molecular weight of 515.87 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one
PubChem CID121448402
Molecular FormulaC23H19ClF5N3O3
Molecular Weight515.87 g/mol
Exact Mass515.10
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one
SMILESCN(c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C)C1CC1
InChIInChI=1S/C23H19ClF5N3O3/c1-31(13-3-4-13)20-10-19(30-22(33)32(20)2)34-11-12-7-17(25)21(18(26)8-12)35-14-5-6-16(24)15(9-14)23(27,28)29/h5-10,13H,3-4,11H2,1-2H3
InChIKeyXBEMBJJFOOIYGP-UHFFFAOYSA-N
XLogP5.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.87
LogP ≤ 55.70
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-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one (CID 121448402) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one is CN(c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C)C1CC1.
What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one?
The InChIKey is XBEMBJJFOOIYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5N3O3/c1-31(13-3-4-13)20-10-19(30-22(33)32(20)2)34-11-12-7-17(25)21(18(26)8-12)35-14-5-6-16(24)15(9-14)23(27,28)29/h5-10,13H,3-4,11H2,1-2H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one has a molecular weight of 515.87 g/mol, XLogP of 5.70, 7 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-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one is sourced from PubChem (CID 121448402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).