4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide

C25H21F3N4O4 — CID 134128272

IUPAC4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1OC
InChIInChI=1S/C25H21F3N4O4/c1-3-30-23(34)32-22(17-8-7-14(13-29)11-20(17)36-2)21-18(9-10-19(21)33)31(24(32)35)16-6-4-5-15(12-16)25(26,27)28/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,30,34)
InChIKeyGEGIIGIPIYACSG-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.92
Rot. Bonds4

About 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide

4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide (PubChem CID 134128272) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
PubChem CID134128272
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1OC
InChIInChI=1S/C25H21F3N4O4/c1-3-30-23(34)32-22(17-8-7-14(13-29)11-20(17)36-2)21-18(9-10-19(21)33)31(24(32)35)16-6-4-5-15(12-16)25(26,27)28/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,30,34)
InChIKeyGEGIIGIPIYACSG-UHFFFAOYSA-N
XLogP4.92
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?
The IUPAC name of 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide (CID 134128272) is 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide is CCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1OC.
What is the InChIKey of 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?
The InChIKey is GEGIIGIPIYACSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-3-30-23(34)32-22(17-8-7-14(13-29)11-20(17)36-2)21-18(9-10-19(21)33)31(24(32)35)16-6-4-5-15(12-16)25(26,27)28/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,30,34).
What are the key properties of 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?
4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methoxyphenyl)-N-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide is sourced from PubChem (CID 134128272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).