ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

C28H29F3N4O5 — CID 98415659

IUPACethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)C1
InChIInChI=1S/C28H29F3N4O5/c1-4-40-26(38)20-6-5-13-33(16-20)24(36)23-25(37)34(15-19-8-10-21(11-9-19)28(29,30)31)27(39)35(32-23)22-12-7-17(2)18(3)14-22/h7-12,14,20H,4-6,13,15-16H2,1-3H3/t20-/m1/s1
InChIKeyKPRXGLHRKCGXSD-HXUWFJFHSA-N
MW558.56 g/mol
LogP3.49
Rot. Bonds6

About ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 98415659) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
PubChem CID98415659
Molecular FormulaC28H29F3N4O5
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Nameethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)C1
InChIInChI=1S/C28H29F3N4O5/c1-4-40-26(38)20-6-5-13-33(16-20)24(36)23-25(37)34(15-19-8-10-21(11-9-19)28(29,30)31)27(39)35(32-23)22-12-7-17(2)18(3)14-22/h7-12,14,20H,4-6,13,15-16H2,1-3H3/t20-/m1/s1
InChIKeyKPRXGLHRKCGXSD-HXUWFJFHSA-N
XLogP3.49
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3R)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159175
ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159176
ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 172559986
ethyl (3R)-1-[2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93160190
ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158941
ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005948
ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004732
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005201
ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159062
2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005012
ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004163
ethyl 1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005587

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 98415659) is ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)C1.
What is the InChIKey of ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is KPRXGLHRKCGXSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-4-40-26(38)20-6-5-13-33(16-20)24(36)23-25(37)34(15-19-8-10-21(11-9-19)28(29,30)31)27(39)35(32-23)22-12-7-17(2)18(3)14-22/h7-12,14,20H,4-6,13,15-16H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 98415659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).