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

C22H21F2N9O2 — CID 3002972

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

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one (PubChem CID 3002972) has the molecular formula C22H21F2N9O2 and a molecular weight of 481.47 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]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one
• PubChem CID: 3002972
• Molecular Formula: C22H21F2N9O2
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.18
• IUPAC Name: 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one
• SMILES: C[C@@H](N1CCN(c2ccc(-n3ncnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H21F2N9O2/c1-15(22(35,11-30-14-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-28-13-26-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3/t15-,22-/m1/s1
• InChIKey: LMKAKDXMHXKJEY-IVZQSRNASA-N
• XLogP: 1.75
• TPSA: 118.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one?

The IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one (CID 3002972) is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-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]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one?

The canonical SMILES for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one is C[C@@H](N1CCN(c2ccc(-n3ncnn3)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]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one?

The InChIKey is LMKAKDXMHXKJEY-IVZQSRNASA-N. The full InChI is InChI=1S/C22H21F2N9O2/c1-15(22(35,11-30-14-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-28-13-26-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3/t15-,22-/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]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one?

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one has a molecular weight of 481.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 3002972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).