(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione

C20H22F3N7O2 — CID 168984080

IUPAC(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)/C(=C/n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)N(C)C1=O
InChIInChI=1S/C20H22F3N7O2/c1-27(2)6-7-30-18(31)15(28(3)19(30)32)10-29-11-24-17(26-29)13-8-14(12-4-5-12)25-16(9-13)20(21,22)23/h8-12H,4-7H2,1-3H3/b15-10-
InChIKeyKEOIJAMHPOWZAM-GDNBJRDFSA-N
MW449.44 g/mol
LogP2.49
Rot. Bonds6

About (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione

(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione (PubChem CID 168984080) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione
PubChem CID168984080
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)/C(=C/n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)N(C)C1=O
InChIInChI=1S/C20H22F3N7O2/c1-27(2)6-7-30-18(31)15(28(3)19(30)32)10-29-11-24-17(26-29)13-8-14(12-4-5-12)25-16(9-13)20(21,22)23/h8-12H,4-7H2,1-3H3/b15-10-
InChIKeyKEOIJAMHPOWZAM-GDNBJRDFSA-N
XLogP2.49
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione (CID 168984080) is (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione is CN(C)CCN1C(=O)/C(=C/n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)N(C)C1=O.
What is the InChIKey of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is KEOIJAMHPOWZAM-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-27(2)6-7-30-18(31)15(28(3)19(30)32)10-29-11-24-17(26-29)13-8-14(12-4-5-12)25-16(9-13)20(21,22)23/h8-12H,4-7H2,1-3H3/b15-10-.
What are the key properties of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione?
(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 449.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-(dimethylamino)ethyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 168984080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).