5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one

C18H16F5N3O4 — CID 162437304

IUPAC5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one
SMILESCOc1cc(F)c(C2CC(=O)N(c3cncn(C(CO)C(F)(F)F)c3=O)C2)c(F)c1
InChIInChI=1S/C18H16F5N3O4/c1-30-10-3-11(19)16(12(20)4-10)9-2-15(28)25(6-9)13-5-24-8-26(17(13)29)14(7-27)18(21,22)23/h3-5,8-9,14,27H,2,6-7H2,1H3
InChIKeyRLYJXKMGVZKLPX-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.15
Rot. Bonds5

About 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one

5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one (PubChem CID 162437304) has the molecular formula C18H16F5N3O4 and a molecular weight of 433.33 g/mol. Its IUPAC name is 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one
PubChem CID162437304
Molecular FormulaC18H16F5N3O4
Molecular Weight433.33 g/mol
Exact Mass433.11
IUPAC Name5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one
SMILESCOc1cc(F)c(C2CC(=O)N(c3cncn(C(CO)C(F)(F)F)c3=O)C2)c(F)c1
InChIInChI=1S/C18H16F5N3O4/c1-30-10-3-11(19)16(12(20)4-10)9-2-15(28)25(6-9)13-5-24-8-26(17(13)29)14(7-27)18(21,22)23/h3-5,8-9,14,27H,2,6-7H2,1H3
InChIKeyRLYJXKMGVZKLPX-UHFFFAOYSA-N
XLogP2.15
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-amino-3-hydroxypropyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridin-2-one
CID 162437799
(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-2-one
CID 142493849
(4R)-1-(6-cyclopropyl-4-methoxy-2-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 170370379
3-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
CID 170367470
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide
CID 162437890
6-ethyl-3-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
CID 170367683
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-methoxyethyl)pyridin-2-one;4-(trifluoromethyl)benzamide
CID 162437923
4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one
CID 162437881
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-[3-methoxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]pyridin-2-one
CID 162437418
3-[(4R)-4-(2-fluoro-6-iodo-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-methoxyethyl)pyridin-2-one
CID 170366587
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(1-hydroxy-3-methoxypropan-2-yl)-4-methylpyridin-2-one;N-methyl-4-(trifluoromethoxy)benzamide
CID 162437472
4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319110

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one?
The IUPAC name of 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one (CID 162437304) is 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one?
The canonical SMILES for 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one is COc1cc(F)c(C2CC(=O)N(c3cncn(C(CO)C(F)(F)F)c3=O)C2)c(F)c1.
What is the InChIKey of 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one?
The InChIKey is RLYJXKMGVZKLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N3O4/c1-30-10-3-11(19)16(12(20)4-10)9-2-15(28)25(6-9)13-5-24-8-26(17(13)29)14(7-27)18(21,22)23/h3-5,8-9,14,27H,2,6-7H2,1H3.
What are the key properties of 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one?
5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one has a molecular weight of 433.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 162437304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).