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

C24H21ClF5N3O3 — CID 121448333

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one
SMILESCn1c(N2CCCCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C24H21ClF5N3O3/c1-32-21(33-7-3-2-4-8-33)12-20(31-23(32)34)35-13-14-9-18(26)22(19(27)10-14)36-15-5-6-17(25)16(11-15)24(28,29)30/h5-6,9-12H,2-4,7-8,13H2,1H3
InChIKeyRVVACDYMBPVRNL-UHFFFAOYSA-N
MW529.89 g/mol
LogP6.09
Rot. Bonds6

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

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one (PubChem CID 121448333) has the molecular formula C24H21ClF5N3O3 and a molecular weight of 529.89 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one
PubChem CID121448333
Molecular FormulaC24H21ClF5N3O3
Molecular Weight529.89 g/mol
Exact Mass529.12
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one
SMILESCn1c(N2CCCCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C24H21ClF5N3O3/c1-32-21(33-7-3-2-4-8-33)12-20(31-23(32)34)35-13-14-9-18(26)22(19(27)10-14)36-15-5-6-17(25)16(11-15)24(28,29)30/h5-6,9-12H,2-4,7-8,13H2,1H3
InChIKeyRVVACDYMBPVRNL-UHFFFAOYSA-N
XLogP6.09
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.89
LogP ≤ 56.09
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]-1-methyl-6-piperidin-1-ylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one (CID 121448333) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one is Cn1c(N2CCCCC2)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-piperidin-1-ylpyrimidin-2-one?
The InChIKey is RVVACDYMBPVRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF5N3O3/c1-32-21(33-7-3-2-4-8-33)12-20(31-23(32)34)35-13-14-9-18(26)22(19(27)10-14)36-15-5-6-17(25)16(11-15)24(28,29)30/h5-6,9-12H,2-4,7-8,13H2,1H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one has a molecular weight of 529.89 g/mol, XLogP of 6.09, 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]-1-methyl-6-piperidin-1-ylpyrimidin-2-one is sourced from PubChem (CID 121448333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).