(2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide

C19H17ClN4O4 — CID 16654704

IUPAC(2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide
SMILESCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)n([C@@H](Cc2ccccc2)C(N)=O)c1=O
InChIInChI=1S/C19H17ClN4O4/c1-22-17(26)23(14-9-7-13(20)8-10-14)19(28)24(18(22)27)15(16(21)25)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H2,21,25)/t15-/m0/s1
InChIKeyLODGVFYESDKNRB-HNNXBMFYSA-N
MW400.82 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide

(2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide (PubChem CID 16654704) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide
PubChem CID16654704
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name(2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide
SMILESCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)n([C@@H](Cc2ccccc2)C(N)=O)c1=O
InChIInChI=1S/C19H17ClN4O4/c1-22-17(26)23(14-9-7-13(20)8-10-14)19(28)24(18(22)27)15(16(21)25)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H2,21,25)/t15-/m0/s1
InChIKeyLODGVFYESDKNRB-HNNXBMFYSA-N
XLogP0.62
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide (CID 16654704) is (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide is Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)n([C@@H](Cc2ccccc2)C(N)=O)c1=O.
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide?
The InChIKey is LODGVFYESDKNRB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-22-17(26)23(14-9-7-13(20)8-10-14)19(28)24(18(22)27)15(16(21)25)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H2,21,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide?
(2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide has a molecular weight of 400.82 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chlorophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 16654704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).