(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione

C27H29F6N7O2Si — CID 168984005

IUPAC(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)CCN1C(=O)/C(=C/n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)N(Cc2cncnc2)C1=O
InChIInChI=1S/C27H29F6N7O2Si/c1-25(2,3)43(4,5)7-6-39-23(41)21(40(24(39)42)13-17-11-34-15-35-12-17)14-38-16-36-22(37-38)18-8-19(26(28,29)30)10-20(9-18)27(31,32)33/h8-12,14-16H,6-7,13H2,1-5H3/b21-14-
InChIKeyFSRSDNAMNFEDFK-STZFKDTASA-N
MW625.65 g/mol
LogP6.54
Rot. Bonds7

About (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione

(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione (PubChem CID 168984005) has the molecular formula C27H29F6N7O2Si and a molecular weight of 625.65 g/mol. Its IUPAC name is (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione
PubChem CID168984005
Molecular FormulaC27H29F6N7O2Si
Molecular Weight625.65 g/mol
Exact Mass625.21
IUPAC Name(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)CCN1C(=O)/C(=C/n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)N(Cc2cncnc2)C1=O
InChIInChI=1S/C27H29F6N7O2Si/c1-25(2,3)43(4,5)7-6-39-23(41)21(40(24(39)42)13-17-11-34-15-35-12-17)14-38-16-36-22(37-38)18-8-19(26(28,29)30)10-20(9-18)27(31,32)33/h8-12,14-16H,6-7,13H2,1-5H3/b21-14-
InChIKeyFSRSDNAMNFEDFK-STZFKDTASA-N
XLogP6.54
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione (CID 168984005) is (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione is CC(C)(C)[Si](C)(C)CCN1C(=O)/C(=C/n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)N(Cc2cncnc2)C1=O.
What is the InChIKey of (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is FSRSDNAMNFEDFK-STZFKDTASA-N. The full InChI is InChI=1S/C27H29F6N7O2Si/c1-25(2,3)43(4,5)7-6-39-23(41)21(40(24(39)42)13-17-11-34-15-35-12-17)14-38-16-36-22(37-38)18-8-19(26(28,29)30)10-20(9-18)27(31,32)33/h8-12,14-16H,6-7,13H2,1-5H3/b21-14-.
What are the key properties of (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione?
(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 625.65 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylidene]-3-[2-[tert-butyl(dimethyl)silyl]ethyl]-1-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 168984005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).