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

C23H21ClF5N4O3+ — CID 145108456

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
SMILESCn1c(N2CC[NH2+]CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H20ClF5N4O3/c1-32-20(33-6-4-30-5-7-33)11-19(31-22(32)34)35-12-13-8-17(25)21(18(26)9-13)36-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11,30H,4-7,12H2,1H3/p+1
InChIKeyOEEVTBHAIUFNCK-UHFFFAOYSA-O
MW531.89 g/mol
LogP3.49
Rot. Bonds6

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

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one (PubChem CID 145108456) has the molecular formula C23H21ClF5N4O3+ and a molecular weight of 531.89 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
PubChem CID145108456
Molecular FormulaC23H21ClF5N4O3+
Molecular Weight531.89 g/mol
Exact Mass531.12
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
SMILESCn1c(N2CC[NH2+]CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C23H20ClF5N4O3/c1-32-20(33-6-4-30-5-7-33)11-19(31-22(32)34)35-12-13-8-17(25)21(18(26)9-13)36-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11,30H,4-7,12H2,1H3/p+1
InChIKeyOEEVTBHAIUFNCK-UHFFFAOYSA-O
XLogP3.49
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
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]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one (CID 145108456) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one is Cn1c(N2CC[NH2+]CC2)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-piperazin-4-ium-1-ylpyrimidin-2-one?
The InChIKey is OEEVTBHAIUFNCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClF5N4O3/c1-32-20(33-6-4-30-5-7-33)11-19(31-22(32)34)35-12-13-8-17(25)21(18(26)9-13)36-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11,30H,4-7,12H2,1H3/p+1.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one has a molecular weight of 531.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 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]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one is sourced from PubChem (CID 145108456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).