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

C25H24F2N4O5 — CID 93158786

IUPACethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3ccccc3F)c2=O)C1
InChIInChI=1S/C25H24F2N4O5/c1-2-36-24(34)17-9-7-13-29(14-17)22(32)21-23(33)30(15-16-8-3-4-10-18(16)26)25(35)31(28-21)20-12-6-5-11-19(20)27/h3-6,8,10-12,17H,2,7,9,13-15H2,1H3/t17-/m1/s1
InChIKeyCNRQUVHPGKQHHZ-QGZVFWFLSA-N
MW498.49 g/mol
LogP2.14
Rot. Bonds6

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

ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 93158786) has the molecular formula C25H24F2N4O5 and a molecular weight of 498.49 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
PubChem CID93158786
Molecular FormulaC25H24F2N4O5
Molecular Weight498.49 g/mol
Exact Mass498.17
IUPAC Nameethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3ccccc3F)c2=O)C1
InChIInChI=1S/C25H24F2N4O5/c1-2-36-24(34)17-9-7-13-29(14-17)22(32)21-23(33)30(15-16-8-3-4-10-18(16)26)25(35)31(28-21)20-12-6-5-11-19(20)27/h3-6,8,10-12,17H,2,7,9,13-15H2,1H3/t17-/m1/s1
InChIKeyCNRQUVHPGKQHHZ-QGZVFWFLSA-N
XLogP2.14
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004163
ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159677
ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158815
ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005170
ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004732
ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159657
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 (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159062
4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004776
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-[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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 93158786) is ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3ccccc3F)c2=O)C1.
What is the InChIKey of ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is CNRQUVHPGKQHHZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24F2N4O5/c1-2-36-24(34)17-9-7-13-29(14-17)22(32)21-23(33)30(15-16-8-3-4-10-18(16)26)25(35)31(28-21)20-12-6-5-11-19(20)27/h3-6,8,10-12,17H,2,7,9,13-15H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 498.49 g/mol, XLogP of 2.14, 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-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93158786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).