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5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide

C27H20F3N5O4 — CID 131636169

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCc1cnoc1
InChIInChI=1S/C27H20F3N5O4/c1-34-24(19-6-5-15(11-31)9-20(19)25(37)32-12-16-13-33-39-14-16)23-21(7-8-22(23)36)35(26(34)38)18-4-2-3-17(10-18)27(28,29)30/h2-6,9-10,13-14,24H,7-8,12H2,1H3,(H,32,37)
InChIKeyLMXHWWJQPXZKOJ-UHFFFAOYSA-N
MW535.48 g/mol
LogP4.73
Rot. Bonds5

About 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide

5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide (PubChem CID 131636169) has the molecular formula C27H20F3N5O4 and a molecular weight of 535.48 g/mol. Its IUPAC name is 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide
PubChem CID131636169
Molecular FormulaC27H20F3N5O4
Molecular Weight535.48 g/mol
Exact Mass535.15
IUPAC Name5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCc1cnoc1
InChIInChI=1S/C27H20F3N5O4/c1-34-24(19-6-5-15(11-31)9-20(19)25(37)32-12-16-13-33-39-14-16)23-21(7-8-22(23)36)35(26(34)38)18-4-2-3-17(10-18)27(28,29)30/h2-6,9-10,13-14,24H,7-8,12H2,1H3,(H,32,37)
InChIKeyLMXHWWJQPXZKOJ-UHFFFAOYSA-N
XLogP4.73
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide?
The IUPAC name of 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide (CID 131636169) is 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide.
What is the SMILES notation for 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide?
The canonical SMILES for 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCc1cnoc1.
What is the InChIKey of 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide?
The InChIKey is LMXHWWJQPXZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O4/c1-34-24(19-6-5-15(11-31)9-20(19)25(37)32-12-16-13-33-39-14-16)23-21(7-8-22(23)36)35(26(34)38)18-4-2-3-17(10-18)27(28,29)30/h2-6,9-10,13-14,24H,7-8,12H2,1H3,(H,32,37).
What are the key properties of 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide?
5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide has a molecular weight of 535.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide is sourced from PubChem (CID 131636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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