[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate

C23H18F3N5O2 — CID 73357188

IUPAC[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate
SMILESC[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C23H18F3N5O2/c1-15(21-20(26)10-27-12-29-21)23(11-31-14-28-13-30-31,18-8-7-17(24)9-19(18)25)33-22(32)16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3/t15-,23+/m0/s1
InChIKeyLWDNLFRVFFKDCA-NPMXOYFQSA-N
MW453.42 g/mol
LogP4.04
Rot. Bonds7

About [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate

[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate (PubChem CID 73357188) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate
PubChem CID73357188
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate
SMILESC[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C23H18F3N5O2/c1-15(21-20(26)10-27-12-29-21)23(11-31-14-28-13-30-31,18-8-7-17(24)9-19(18)25)33-22(32)16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3/t15-,23+/m0/s1
InChIKeyLWDNLFRVFFKDCA-NPMXOYFQSA-N
XLogP4.04
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate?
The IUPAC name of [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate (CID 73357188) is [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate?
The canonical SMILES for [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate is C[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate?
The InChIKey is LWDNLFRVFFKDCA-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-15(21-20(26)10-27-12-29-21)23(11-31-14-28-13-30-31,18-8-7-17(24)9-19(18)25)33-22(32)16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3/t15-,23+/m0/s1.
What are the key properties of [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate?
[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate has a molecular weight of 453.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] benzoate is sourced from PubChem (CID 73357188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).