ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C19H19F3N2O5 — CID 21235799

IUPACethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2c(OC)ccc3ccccc23)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C19H19F3N2O5/c1-3-29-16(25)14-15(23-17(26)24-18(14,27)19(20,21)22)13-11-7-5-4-6-10(11)8-9-12(13)28-2/h4-9,14-15,27H,3H2,1-2H3,(H2,23,24,26)
InChIKeyBZDXMLULDNQJRB-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.63
Rot. Bonds4

About ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 21235799) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID21235799
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Nameethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2c(OC)ccc3ccccc23)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C19H19F3N2O5/c1-3-29-16(25)14-15(23-17(26)24-18(14,27)19(20,21)22)13-11-7-5-4-6-10(11)8-9-12(13)28-2/h4-9,14-15,27H,3H2,1-2H3,(H2,23,24,26)
InChIKeyBZDXMLULDNQJRB-UHFFFAOYSA-N
XLogP2.63
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51674916
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl (4S,5R,6S)-6-(2-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 98734105
ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7112549
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6552867
ethyl (4S,5R,6R)-4-hydroxy-6-naphthalen-1-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1228690
ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7111886
4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 7832478
ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 97038298
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 21235799) is ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(c2c(OC)ccc3ccccc23)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is BZDXMLULDNQJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c1-3-29-16(25)14-15(23-17(26)24-18(14,27)19(20,21)22)13-11-7-5-4-6-10(11)8-9-12(13)28-2/h4-9,14-15,27H,3H2,1-2H3,(H2,23,24,26).
What are the key properties of ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 412.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 21235799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).