ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate

C23H20F3N3O4 — CID 162415637

IUPACethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate
SMILESCCOC(=O)N1C(=O)C[C@@H](C)[C@@]12C(=O)N(c1ccc(C(F)(F)F)cc1)N=C2c1ccccc1
InChIInChI=1S/C23H20F3N3O4/c1-3-33-21(32)28-18(30)13-14(2)22(28)19(15-7-5-4-6-8-15)27-29(20(22)31)17-11-9-16(10-12-17)23(24,25)26/h4-12,14H,3,13H2,1-2H3/t14-,22-/m1/s1
InChIKeyVQLYKWLVANXXOD-JLCFBVMHSA-N
MW459.42 g/mol
LogP4.22
Rot. Bonds3

About ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate

ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate (PubChem CID 162415637) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate
PubChem CID162415637
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Nameethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate
SMILESCCOC(=O)N1C(=O)C[C@@H](C)[C@@]12C(=O)N(c1ccc(C(F)(F)F)cc1)N=C2c1ccccc1
InChIInChI=1S/C23H20F3N3O4/c1-3-33-21(32)28-18(30)13-14(2)22(28)19(15-7-5-4-6-8-15)27-29(20(22)31)17-11-9-16(10-12-17)23(24,25)26/h4-12,14H,3,13H2,1-2H3/t14-,22-/m1/s1
InChIKeyVQLYKWLVANXXOD-JLCFBVMHSA-N
XLogP4.22
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate
CID 162415633
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 51418560
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267087
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
ethyl 2-oxo-4-phenyl-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661436
diethyl (4R,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98398499
diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98064693
trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate
CID 66963486
ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate
CID 102527170
ethyl 2-methyl-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 20559734

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate?
The IUPAC name of ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate (CID 162415637) is ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate.
What is the SMILES notation for ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate?
The canonical SMILES for ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate is CCOC(=O)N1C(=O)C[C@@H](C)[C@@]12C(=O)N(c1ccc(C(F)(F)F)cc1)N=C2c1ccccc1.
What is the InChIKey of ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate?
The InChIKey is VQLYKWLVANXXOD-JLCFBVMHSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-3-33-21(32)28-18(30)13-14(2)22(28)19(15-7-5-4-6-8-15)27-29(20(22)31)17-11-9-16(10-12-17)23(24,25)26/h4-12,14H,3,13H2,1-2H3/t14-,22-/m1/s1.
What are the key properties of ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate?
ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,9R)-9-methyl-4,7-dioxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate is sourced from PubChem (CID 162415637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).