(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C18H19F3N4O4 — CID 7367379

IUPAC(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1/C=N/CCN1CCOCC1
InChIInChI=1S/C18H19F3N4O4/c19-18(20,21)12-2-1-3-13(10-12)25-16(27)14(15(26)23-17(25)28)11-22-4-5-24-6-8-29-9-7-24/h1-3,10-11,14H,4-9H2,(H,23,26,28)/b22-11+/t14-/m0/s1
InChIKeyIUNSKFSEWREJNH-HYLGSWLWSA-N
MW412.37 g/mol
LogP1.31
Rot. Bonds5

About (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7367379) has the molecular formula C18H19F3N4O4 and a molecular weight of 412.37 g/mol. Its IUPAC name is (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID7367379
Molecular FormulaC18H19F3N4O4
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC Name(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1/C=N/CCN1CCOCC1
InChIInChI=1S/C18H19F3N4O4/c19-18(20,21)12-2-1-3-13(10-12)25-16(27)14(15(26)23-17(25)28)11-22-4-5-24-6-8-29-9-7-24/h1-3,10-11,14H,4-9H2,(H,23,26,28)/b22-11+/t14-/m0/s1
InChIKeyIUNSKFSEWREJNH-HYLGSWLWSA-N
XLogP1.31
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 6996719
(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367616
(5R)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7509804
2,4-dichloro-N-[(Z)-[(5R)-2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 124541875
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7367917
(4S)-2-(3-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639778
(5S)-1-benzyl-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367863
(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7461223
[4-(2-morpholin-4-ylethoxy)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 70473463
4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
CID 57124637
6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-2H-imidazo[5,1-b][1,3]thiazole-5,7-dione
CID 134101252
5-ethyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 61314233

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 7367379) is (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1/C=N/CCN1CCOCC1.
What is the InChIKey of (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is IUNSKFSEWREJNH-HYLGSWLWSA-N. The full InChI is InChI=1S/C18H19F3N4O4/c19-18(20,21)12-2-1-3-13(10-12)25-16(27)14(15(26)23-17(25)28)11-22-4-5-24-6-8-29-9-7-24/h1-3,10-11,14H,4-9H2,(H,23,26,28)/b22-11+/t14-/m0/s1.
What are the key properties of (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 412.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).