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

C24H20F3N5O2 — CID 73346584

IUPAC[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)cc1
InChIInChI=1S/C24H20F3N5O2/c1-15-3-5-17(6-4-15)23(33)34-24(11-32-14-29-13-31-32,19-8-7-18(25)9-20(19)26)16(2)22-21(27)10-28-12-30-22/h3-10,12-14,16H,11H2,1-2H3/t16-,24+/m0/s1
InChIKeyNNXDNQUTLDVJAS-UPCLLVRISA-N
MW467.45 g/mol
LogP4.35
Rot. Bonds7

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

[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-methylbenzoate (PubChem CID 73346584) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 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] 4-methylbenzoate.

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] 4-methylbenzoate
PubChem CID73346584
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)cc1
InChIInChI=1S/C24H20F3N5O2/c1-15-3-5-17(6-4-15)23(33)34-24(11-32-14-29-13-31-32,19-8-7-18(25)9-20(19)26)16(2)22-21(27)10-28-12-30-22/h3-10,12-14,16H,11H2,1-2H3/t16-,24+/m0/s1
InChIKeyNNXDNQUTLDVJAS-UPCLLVRISA-N
XLogP4.35
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.35
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] 4-methylbenzoate 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] 4-methylbenzoate?
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] 4-methylbenzoate (CID 73346584) is [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-methylbenzoate.
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] 4-methylbenzoate?
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] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)cc1.
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] 4-methylbenzoate?
The InChIKey is NNXDNQUTLDVJAS-UPCLLVRISA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-15-3-5-17(6-4-15)23(33)34-24(11-32-14-29-13-31-32,19-8-7-18(25)9-20(19)26)16(2)22-21(27)10-28-12-30-22/h3-10,12-14,16H,11H2,1-2H3/t16-,24+/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] 4-methylbenzoate?
[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-methylbenzoate has a molecular weight of 467.45 g/mol, XLogP of 4.35, 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] 4-methylbenzoate is sourced from PubChem (CID 73346584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).