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

C28H22F3N5O4 — CID 131636187

IUPAC5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESCN(Cc1ccno1)C(=O)c1cc(C#N)ccc1C1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C
InChIInChI=1S/C28H22F3N5O4/c1-34(15-19-10-11-33-40-19)26(38)21-12-16(14-32)6-7-20(21)25-24-22(8-9-23(24)37)36(27(39)35(25)2)18-5-3-4-17(13-18)28(29,30)31/h3-7,10-13,25H,8-9,15H2,1-2H3
InChIKeyBOKLBDRWXNIOJI-UHFFFAOYSA-N
MW549.51 g/mol
LogP5.07
Rot. Bonds5

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

5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide (PubChem CID 131636187) has the molecular formula C28H22F3N5O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide
PubChem CID131636187
Molecular FormulaC28H22F3N5O4
Molecular Weight549.51 g/mol
Exact Mass549.16
IUPAC Name5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESCN(Cc1ccno1)C(=O)c1cc(C#N)ccc1C1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C
InChIInChI=1S/C28H22F3N5O4/c1-34(15-19-10-11-33-40-19)26(38)21-12-16(14-32)6-7-20(21)25-24-22(8-9-23(24)37)36(27(39)35(25)2)18-5-3-4-17(13-18)28(29,30)31/h3-7,10-13,25H,8-9,15H2,1-2H3
InChIKeyBOKLBDRWXNIOJI-UHFFFAOYSA-N
XLogP5.07
TPSA110.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide?
The IUPAC name of 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide (CID 131636187) is 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide.
What is the SMILES notation for 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide?
The canonical SMILES for 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide is CN(Cc1ccno1)C(=O)c1cc(C#N)ccc1C1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C.
What is the InChIKey of 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide?
The InChIKey is BOKLBDRWXNIOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O4/c1-34(15-19-10-11-33-40-19)26(38)21-12-16(14-32)6-7-20(21)25-24-22(8-9-23(24)37)36(27(39)35(25)2)18-5-3-4-17(13-18)28(29,30)31/h3-7,10-13,25H,8-9,15H2,1-2H3.
What are the key properties of 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide?
5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide has a molecular weight of 549.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-5-ylmethyl)benzamide is sourced from PubChem (CID 131636187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).