methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

C16H19F3N2O3 — CID 73324808

IUPACmethyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)C(C(=O)OC)C1C
InChIInChI=1S/C16H19F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-9,12-13H,4H2,1-3H3,(H,20,23)
InChIKeyBBVMYESZGOBBFS-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.97
Rot. Bonds3

About methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 73324808) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID73324808
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Namemethyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)C(C(=O)OC)C1C
InChIInChI=1S/C16H19F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-9,12-13H,4H2,1-3H3,(H,20,23)
InChIKeyBBVMYESZGOBBFS-UHFFFAOYSA-N
XLogP2.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Sodium (5S,7R)-8-{[{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate
CID 86651621
(4S,5S,6R)-1-benzyl-2-keto-6-methyl-4-phenethyl-hexahydropyrimidine-5-carboxylic acid methyl ester
CID 16759673
methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 694306
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 9551642
Ethyl 3-({4-[(4-methylpiperidin-1-YL)methyl]piperidine-1-carbonyl}amino)-3-phenylpropanoate
CID 16033520
methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
CID 16745552
methyl (4R,5S,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16745553
(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]hexahydropyrimidin-2-one
CID 16745554
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 16745669
ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate
CID 16759614
methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759620

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (CID 73324808) is methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is CCN1C(=O)NC(c2cccc(C(F)(F)F)c2)C(C(=O)OC)C1C.
What is the InChIKey of methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is BBVMYESZGOBBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-9,12-13H,4H2,1-3H3,(H,20,23).
What are the key properties of methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 73324808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).