1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole

C52H52F8N10OS — CID 162056979

About 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole

1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 162056979) has the molecular formula C52H52F8N10OS and a molecular weight of 1017.11 g/mol. Its IUPAC name is 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole
• PubChem CID: 162056979
• Molecular Formula: C52H52F8N10OS
• Molecular Weight: 1017.11 g/mol
• Exact Mass: 1016.39
• IUPAC Name: 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole
• SMILES: CC(C)[C@](Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F.Cc1ccc(-c2csc([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)n2)cc1
• InChI: InChI=1S/C27H26F6N6O.C25H26F2N4S/c1-18(2)26(12-38-16-34-15-36-38,22-9-6-20(28)11-23(22)29)13-39-17-35-24(37-39)10-5-19-3-7-21(8-4-19)40-14-27(32,33)25(30)31;1-16(2)25(13-31-15-28-14-29-31,21-10-9-20(26)11-22(21)27)18(4)24-30-23(12-32-24)19-7-5-17(3)6-8-19/h3-11,15-18,25H,12-14H2,1-2H3;5-12,14-16,18H,13H2,1-4H3/b10-5+;/t26-;18-,25+/m00/s1
• InChIKey: YZHVOXFEHDJEEU-VBFNVMRMSA-N
• XLogP: 12.28
• TPSA: 114.25 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.11
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole?

The IUPAC name of 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole (CID 162056979) is 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole.

What is the SMILES notation for 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole?

The canonical SMILES for 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole is CC(C)[C@](Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F.Cc1ccc(-c2csc([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)n2)cc1.

What is the InChIKey of 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole?

The InChIKey is YZHVOXFEHDJEEU-VBFNVMRMSA-N. The full InChI is InChI=1S/C27H26F6N6O.C25H26F2N4S/c1-18(2)26(12-38-16-34-15-36-38,22-9-6-20(28)11-23(22)29)13-39-17-35-24(37-39)10-5-19-3-7-21(8-4-19)40-14-27(32,33)25(30)31;1-16(2)25(13-31-15-28-14-29-31,21-10-9-20(26)11-22(21)27)18(4)24-30-23(12-32-24)19-7-5-17(3)6-8-19/h3-11,15-18,25H,12-14H2,1-2H3;5-12,14-16,18H,13H2,1-4H3/b10-5+;/t26-;18-,25+/m00/s1.

What are the key properties of 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole?

1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 1017.11 g/mol, XLogP of 12.28, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 162056979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).