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

C23H19ClF5N3O3S — CID 121448334

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCSCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H19ClF5N3O3S/c1-31-20(32-4-6-36-7-5-32)11-19(30-22(31)33)34-12-13-8-17(25)21(18(26)9-13)35-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3
InChIKeyQBCCISVSZSEGIY-UHFFFAOYSA-N
MW547.93 g/mol
LogP5.66
Rot. Bonds6

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

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one (PubChem CID 121448334) has the molecular formula C23H19ClF5N3O3S and a molecular weight of 547.93 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one
PubChem CID121448334
Molecular FormulaC23H19ClF5N3O3S
Molecular Weight547.93 g/mol
Exact Mass547.08
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCSCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H19ClF5N3O3S/c1-31-20(32-4-6-36-7-5-32)11-19(30-22(31)33)34-12-13-8-17(25)21(18(26)9-13)35-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3
InChIKeyQBCCISVSZSEGIY-UHFFFAOYSA-N
XLogP5.66
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.93
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[1,1-Bis(Oxidanylidene)-1,4-Thiazinan-4-Yl]-4-[[4-[4-Chloranyl-3-(Trifluoromethyl)phenoxy]-3,5-Bis(Fluoranyl)phenyl]methoxy]-1-Methyl-Pyrimidin-2-One
CID 121005813
4-[4-[3-(Trifluoromethyl)-4-chlorophenoxy]-3-cyanobenzyloxy]-6-morpholino-1-methylpyrimidine-2(1H)-one
CID 121448374
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one
CID 121448333
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one
CID 121448337
4-[4-[3-(Trifluoromethyl)-4-chlorophenoxy]-3,5-difluorobenzyloxy]-6-morpholino-1-methylpyrimidine-2(1H)-one
CID 121448368
4-[4-[3-(Trifluoromethyl)-4-chlorophenoxy]benzyloxy]-6-morpholino-1-methylpyrimidine-2(1H)-one
CID 121448372
4-[4-[3-(Trifluoromethyl)-4-chlorophenoxy]-3-fluorobenzyloxy]-6-morpholino-1-methylpyrimidine-2(1H)-one
CID 121448380
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one
CID 121448402
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one
CID 121448406
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one
CID 121448411
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one
CID 121448417
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
CID 121448418

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one (CID 121448334) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one is Cn1c(N2CCSCC2)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-thiomorpholin-4-ylpyrimidin-2-one?
The InChIKey is QBCCISVSZSEGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5N3O3S/c1-31-20(32-4-6-36-7-5-32)11-19(30-22(31)33)34-12-13-8-17(25)21(18(26)9-13)35-14-2-3-16(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-thiomorpholin-4-ylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one has a molecular weight of 547.93 g/mol, XLogP of 5.66, 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-thiomorpholin-4-ylpyrimidin-2-one is sourced from PubChem (CID 121448334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).