1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one

C22H19F6N7O3 — CID 10650171

About 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one (PubChem CID 10650171) has the molecular formula C22H19F6N7O3 and a molecular weight of 543.43 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one.

Molecular Properties

• Compound Name: 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one
• PubChem CID: 10650171
• Molecular Formula: C22H19F6N7O3
• Molecular Weight: 543.43 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one
• SMILES: C[C@@H](n1nnn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H19F6N7O3/c1-13(21(37,9-33-12-29-11-30-33)17-7-2-14(23)8-18(17)24)34-20(36)35(32-31-34)15-3-5-16(6-4-15)38-10-22(27,28)19(25)26/h2-8,11-13,19,37H,9-10H2,1H3/t13-,21-/m1/s1
• InChIKey: WPNCKBBKDLJTAS-LRTDBIEQSA-N
• XLogP: 2.73
• TPSA: 112.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one?

The IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one (CID 10650171) is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one.

What is the SMILES notation for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one?

The canonical SMILES for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one is C[C@@H](n1nnn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one?

The InChIKey is WPNCKBBKDLJTAS-LRTDBIEQSA-N. The full InChI is InChI=1S/C22H19F6N7O3/c1-13(21(37,9-33-12-29-11-30-33)17-7-2-14(23)8-18(17)24)34-20(36)35(32-31-34)15-3-5-16(6-4-15)38-10-22(27,28)19(25)26/h2-8,11-13,19,37H,9-10H2,1H3/t13-,21-/m1/s1.

What are the key properties of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one?

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one has a molecular weight of 543.43 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one is sourced from PubChem (CID 10650171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).