N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide

C26H25F5N4O4 — CID 166873311

IUPACN-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3cccc(NC(=O)C4CC4)c3)cc2F)c1=O
InChIInChI=1S/C26H25F5N4O4/c1-3-34-23(13-36)33-35(25(34)38)21-12-22(39-14(2)26(29,30)31)18(11-20(21)28)19(27)10-15-5-4-6-17(9-15)32-24(37)16-7-8-16/h4-6,9-12,14,16,36H,3,7-8,13H2,1-2H3,(H,32,37)/b19-10-/t14-/m0/s1
InChIKeyYOBDEUVBKIWWTR-VAODSVERSA-N
MW552.50 g/mol
LogP4.83
Rot. Bonds9

About N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide

N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide (PubChem CID 166873311) has the molecular formula C26H25F5N4O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide
PubChem CID166873311
Molecular FormulaC26H25F5N4O4
Molecular Weight552.50 g/mol
Exact Mass552.18
IUPAC NameN-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3cccc(NC(=O)C4CC4)c3)cc2F)c1=O
InChIInChI=1S/C26H25F5N4O4/c1-3-34-23(13-36)33-35(25(34)38)21-12-22(39-14(2)26(29,30)31)18(11-20(21)28)19(27)10-15-5-4-6-17(9-15)32-24(37)16-7-8-16/h4-6,9-12,14,16,36H,3,7-8,13H2,1-2H3,(H,32,37)/b19-10-/t14-/m0/s1
InChIKeyYOBDEUVBKIWWTR-VAODSVERSA-N
XLogP4.83
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide (CID 166873311) is N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3cccc(NC(=O)C4CC4)c3)cc2F)c1=O.
What is the InChIKey of N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide?
The InChIKey is YOBDEUVBKIWWTR-VAODSVERSA-N. The full InChI is InChI=1S/C26H25F5N4O4/c1-3-34-23(13-36)33-35(25(34)38)21-12-22(39-14(2)26(29,30)31)18(11-20(21)28)19(27)10-15-5-4-6-17(9-15)32-24(37)16-7-8-16/h4-6,9-12,14,16,36H,3,7-8,13H2,1-2H3,(H,32,37)/b19-10-/t14-/m0/s1.
What are the key properties of N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide?
N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 552.50 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-2-[4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-fluoroethenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 166873311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).