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

C23H17ClF7N3O3 — CID 121448462

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
SMILESCn1c(N2CCC(F)(F)C2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H17ClF7N3O3/c1-33-19(34-5-4-22(27,28)11-34)9-18(32-21(33)35)36-10-12-6-16(25)20(17(26)7-12)37-13-2-3-15(24)14(8-13)23(29,30)31/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeyWBKRACVPSBEDQC-UHFFFAOYSA-N
MW551.85 g/mol
LogP5.95
Rot. Bonds6

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

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one (PubChem CID 121448462) has the molecular formula C23H17ClF7N3O3 and a molecular weight of 551.85 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
PubChem CID121448462
Molecular FormulaC23H17ClF7N3O3
Molecular Weight551.85 g/mol
Exact Mass551.08
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
SMILESCn1c(N2CCC(F)(F)C2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H17ClF7N3O3/c1-33-19(34-5-4-22(27,28)11-34)9-18(32-21(33)35)36-10-12-6-16(25)20(17(26)7-12)37-13-2-3-15(24)14(8-13)23(29,30)31/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeyWBKRACVPSBEDQC-UHFFFAOYSA-N
XLogP5.95
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.85
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
CID 145108456
(2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 139407230
4-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
CID 121448383
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one
CID 166928918
(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105028
11-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-6-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 167344176
4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
CID 134166720
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
CID 145108455
(2R)-8-[[4-(3,4-difluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 90304105
7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 145003519
6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one
CID 169006823
4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-6-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one
CID 134166721

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one (CID 121448462) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one is Cn1c(N2CCC(F)(F)C2)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]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one?
The InChIKey is WBKRACVPSBEDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF7N3O3/c1-33-19(34-5-4-22(27,28)11-34)9-18(32-21(33)35)36-10-12-6-16(25)20(17(26)7-12)37-13-2-3-15(24)14(8-13)23(29,30)31/h2-3,6-9H,4-5,10-11H2,1H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one has a molecular weight of 551.85 g/mol, XLogP of 5.95, 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-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one is sourced from PubChem (CID 121448462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).