2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

C20H16F3N5O4 — CID 170350773

IUPAC2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCN1CCC(O)(c2cc(-c3cccc(-c4nc(C(N)=O)cc(C(F)(F)F)n4)c3)no2)C1=O
InChIInChI=1S/C20H16F3N5O4/c1-28-6-5-19(31,18(28)30)15-9-12(27-32-15)10-3-2-4-11(7-10)17-25-13(16(24)29)8-14(26-17)20(21,22)23/h2-4,7-9,31H,5-6H2,1H3,(H2,24,29)
InChIKeyONRNILCJMFLGPK-UHFFFAOYSA-N
MW447.37 g/mol
LogP1.97
Rot. Bonds4

About 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 170350773) has the molecular formula C20H16F3N5O4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID170350773
Molecular FormulaC20H16F3N5O4
Molecular Weight447.37 g/mol
Exact Mass447.12
IUPAC Name2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCN1CCC(O)(c2cc(-c3cccc(-c4nc(C(N)=O)cc(C(F)(F)F)n4)c3)no2)C1=O
InChIInChI=1S/C20H16F3N5O4/c1-28-6-5-19(31,18(28)30)15-9-12(27-32-15)10-3-2-4-11(7-10)17-25-13(16(24)29)8-14(26-17)20(21,22)23/h2-4,7-9,31H,5-6H2,1H3,(H2,24,29)
InChIKeyONRNILCJMFLGPK-UHFFFAOYSA-N
XLogP1.97
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (CID 170350773) is 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is CN1CCC(O)(c2cc(-c3cccc(-c4nc(C(N)=O)cc(C(F)(F)F)n4)c3)no2)C1=O.
What is the InChIKey of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is ONRNILCJMFLGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4/c1-28-6-5-19(31,18(28)30)15-9-12(27-32-15)10-3-2-4-11(7-10)17-25-13(16(24)29)8-14(26-17)20(21,22)23/h2-4,7-9,31H,5-6H2,1H3,(H2,24,29).
What are the key properties of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 170350773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).