2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one

C26H26ClF5N4O4 — CID 166873980

IUPAC2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COC2CCCCO2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3cccnc3Cl)cc2F)c1=O
InChIInChI=1S/C26H26ClF5N4O4/c1-3-35-22(14-39-23-8-4-5-10-38-23)34-36(25(35)37)20-13-21(40-15(2)26(30,31)32)17(12-19(20)29)18(28)11-16-7-6-9-33-24(16)27/h6-7,9,11-13,15,23H,3-5,8,10,14H2,1-2H3/b18-11-/t15-,23?/m0/s1
InChIKeyRULQSEBUGCPPHD-RXQUULGFSA-N
MW588.96 g/mol
LogP6.08
Rot. Bonds9

About 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one

2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one (PubChem CID 166873980) has the molecular formula C26H26ClF5N4O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
PubChem CID166873980
Molecular FormulaC26H26ClF5N4O4
Molecular Weight588.96 g/mol
Exact Mass588.16
IUPAC Name2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COC2CCCCO2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3cccnc3Cl)cc2F)c1=O
InChIInChI=1S/C26H26ClF5N4O4/c1-3-35-22(14-39-23-8-4-5-10-38-23)34-36(25(35)37)20-13-21(40-15(2)26(30,31)32)17(12-19(20)29)18(28)11-16-7-6-9-33-24(16)27/h6-7,9,11-13,15,23H,3-5,8,10,14H2,1-2H3/b18-11-/t15-,23?/m0/s1
InChIKeyRULQSEBUGCPPHD-RXQUULGFSA-N
XLogP6.08
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one (CID 166873980) is 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one is CCn1c(COC2CCCCO2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3cccnc3Cl)cc2F)c1=O.
What is the InChIKey of 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The InChIKey is RULQSEBUGCPPHD-RXQUULGFSA-N. The full InChI is InChI=1S/C26H26ClF5N4O4/c1-3-35-22(14-39-23-8-4-5-10-38-23)34-36(25(35)37)20-13-21(40-15(2)26(30,31)32)17(12-19(20)29)18(28)11-16-7-6-9-33-24(16)27/h6-7,9,11-13,15,23H,3-5,8,10,14H2,1-2H3/b18-11-/t15-,23?/m0/s1.
What are the key properties of 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one has a molecular weight of 588.96 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-(2-chloro-3-pyridinyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166873980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).