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

C23H22F2N8O2 — CID 3002971

IUPAC1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(triazol-1-yl)phenyl]imidazolidin-2-one
SMILESC[C@@H](N1CCN(c2ccc(-n3ccnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H22F2N8O2/c1-16(23(35,13-30-15-26-14-28-30)20-7-2-17(24)12-21(20)25)31-10-11-32(22(31)34)18-3-5-19(6-4-18)33-9-8-27-29-33/h2-9,12,14-16,35H,10-11,13H2,1H3/t16-,23-/m1/s1
InChIKeyFTIPDZYOVFQUCK-WAIKUNEKSA-N
MW480.48 g/mol
LogP2.36
Rot. Bonds7

About 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(triazol-1-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-(triazol-1-yl)phenyl]imidazolidin-2-one (PubChem CID 3002971) has the molecular formula C23H22F2N8O2 and a molecular weight of 480.48 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-(triazol-1-yl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(triazol-1-yl)phenyl]imidazolidin-2-one
PubChem CID3002971
Molecular FormulaC23H22F2N8O2
Molecular Weight480.48 g/mol
Exact Mass480.18
IUPAC Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(triazol-1-yl)phenyl]imidazolidin-2-one
SMILESC[C@@H](N1CCN(c2ccc(-n3ccnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H22F2N8O2/c1-16(23(35,13-30-15-26-14-28-30)20-7-2-17(24)12-21(20)25)31-10-11-32(22(31)34)18-3-5-19(6-4-18)33-9-8-27-29-33/h2-9,12,14-16,35H,10-11,13H2,1H3/t16-,23-/m1/s1
InChIKeyFTIPDZYOVFQUCK-WAIKUNEKSA-N
XLogP2.36
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(triazol-1-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-(triazol-1-yl)phenyl]imidazolidin-2-one (CID 3002971) is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(triazol-1-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-(triazol-1-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-(triazol-1-yl)phenyl]imidazolidin-2-one is C[C@@H](N1CCN(c2ccc(-n3ccnn3)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-(triazol-1-yl)phenyl]imidazolidin-2-one?
The InChIKey is FTIPDZYOVFQUCK-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H22F2N8O2/c1-16(23(35,13-30-15-26-14-28-30)20-7-2-17(24)12-21(20)25)31-10-11-32(22(31)34)18-3-5-19(6-4-18)33-9-8-27-29-33/h2-9,12,14-16,35H,10-11,13H2,1H3/t16-,23-/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-(triazol-1-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-(triazol-1-yl)phenyl]imidazolidin-2-one has a molecular weight of 480.48 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(triazol-1-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 3002971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).