2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one

C27H28F6N6O2 — CID 59093747

About 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one

2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one (PubChem CID 59093747) has the molecular formula C27H28F6N6O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one
• PubChem CID: 59093747
• Molecular Formula: C27H28F6N6O2
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one
• SMILES: CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(C)(F)F)cc2)c1=O
• InChI: InChI=1S/C27H28F6N6O2/c1-17(2)26(12-37-15-34-14-35-37,22-10-5-19(28)11-23(22)29)18(3)39-24(40)38(16-36-39)20-6-8-21(9-7-20)41-13-27(32,33)25(4,30)31/h5-11,14-18H,12-13H2,1-4H3/t18-,26-/m1/s1
• InChIKey: CGNFCTXFPZGRGJ-WXTAPIANSA-N
• XLogP: 5.43
• TPSA: 79.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one (CID 59093747) is 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one is CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(C)(F)F)cc2)c1=O.

What is the InChIKey of 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one?

The InChIKey is CGNFCTXFPZGRGJ-WXTAPIANSA-N. The full InChI is InChI=1S/C27H28F6N6O2/c1-17(2)26(12-37-15-34-14-35-37,22-10-5-19(28)11-23(22)29)18(3)39-24(40)38(16-36-39)20-6-8-21(9-7-20)41-13-27(32,33)25(4,30)31/h5-11,14-18H,12-13H2,1-4H3/t18-,26-/m1/s1.

What are the key properties of 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one?

2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one has a molecular weight of 582.55 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 59093747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).