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

C18H15ClF3N5O2 — CID 89278450

IUPAC[(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate
SMILESCC(c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)CCl)c1ccc(F)cc1F
InChIInChI=1S/C18H15ClF3N5O2/c1-11(17-15(22)6-23-8-25-17)18(29-16(28)5-19,7-27-10-24-9-26-27)13-3-2-12(20)4-14(13)21/h2-4,6,8-11H,5,7H2,1H3/t11?,18-/m1/s1
InChIKeyQFTRBSULRIJMJK-KKIBXBACSA-N
MW425.80 g/mol
LogP2.97
Rot. Bonds7

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

[(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate (PubChem CID 89278450) has the molecular formula C18H15ClF3N5O2 and a molecular weight of 425.80 g/mol. Its IUPAC name is [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate
PubChem CID89278450
Molecular FormulaC18H15ClF3N5O2
Molecular Weight425.80 g/mol
Exact Mass425.09
IUPAC Name[(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate
SMILESCC(c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)CCl)c1ccc(F)cc1F
InChIInChI=1S/C18H15ClF3N5O2/c1-11(17-15(22)6-23-8-25-17)18(29-16(28)5-19,7-27-10-24-9-26-27)13-3-2-12(20)4-14(13)21/h2-4,6,8-11H,5,7H2,1H3/t11?,18-/m1/s1
InChIKeyQFTRBSULRIJMJK-KKIBXBACSA-N
XLogP2.97
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine
CID 124708887
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid
CID 66546620
dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
CID 57072329
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
CID 174692046
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid
CID 23653254
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate?
The IUPAC name of [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate (CID 89278450) is [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate.
What is the SMILES notation for [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate?
The canonical SMILES for [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate is CC(c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)CCl)c1ccc(F)cc1F.
What is the InChIKey of [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate?
The InChIKey is QFTRBSULRIJMJK-KKIBXBACSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2/c1-11(17-15(22)6-23-8-25-17)18(29-16(28)5-19,7-27-10-24-9-26-27)13-3-2-12(20)4-14(13)21/h2-4,6,8-11H,5,7H2,1H3/t11?,18-/m1/s1.
What are the key properties of [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate?
[(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate has a molecular weight of 425.80 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate is sourced from PubChem (CID 89278450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).