[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride

C28H33ClF2N8O4 — CID 173231767

IUPAC[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)OCN1C=NN(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4ccnn4)cc3)C2=O)C1.Cl
InChIInChI=1S/C28H32F2N8O4.ClH/c1-19(2)26(39)42-18-34-16-32-35(17-34)15-28(41,24-9-4-21(29)14-25(24)30)20(3)36-12-13-37(27(36)40)22-5-7-23(8-6-22)38-11-10-31-33-38;/h4-11,14,16,19-20,41H,12-13,15,17-18H2,1-3H3;1H/t20-,28-;/m1./s1
InChIKeySWIQTJMVYDPCHC-GJJVMBJOSA-N
MW619.07 g/mol
LogP3.16
Rot. Bonds10

About [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride

[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride (PubChem CID 173231767) has the molecular formula C28H33ClF2N8O4 and a molecular weight of 619.07 g/mol. Its IUPAC name is [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride
PubChem CID173231767
Molecular FormulaC28H33ClF2N8O4
Molecular Weight619.07 g/mol
Exact Mass618.23
IUPAC Name[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)OCN1C=NN(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4ccnn4)cc3)C2=O)C1.Cl
InChIInChI=1S/C28H32F2N8O4.ClH/c1-19(2)26(39)42-18-34-16-32-35(17-34)15-28(41,24-9-4-21(29)14-25(24)30)20(3)36-12-13-37(27(36)40)22-5-7-23(8-6-22)38-11-10-31-33-38;/h4-11,14,16,19-20,41H,12-13,15,17-18H2,1-3H3;1H/t20-,28-;/m1./s1
InChIKeySWIQTJMVYDPCHC-GJJVMBJOSA-N
XLogP3.16
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.07
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride?
The IUPAC name of [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride (CID 173231767) is [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride.
What is the SMILES notation for [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride?
The canonical SMILES for [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride is CC(C)C(=O)OCN1C=NN(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4ccnn4)cc3)C2=O)C1.Cl.
What is the InChIKey of [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride?
The InChIKey is SWIQTJMVYDPCHC-GJJVMBJOSA-N. The full InChI is InChI=1S/C28H32F2N8O4.ClH/c1-19(2)26(39)42-18-34-16-32-35(17-34)15-28(41,24-9-4-21(29)14-25(24)30)20(3)36-12-13-37(27(36)40)22-5-7-23(8-6-22)38-11-10-31-33-38;/h4-11,14,16,19-20,41H,12-13,15,17-18H2,1-3H3;1H/t20-,28-;/m1./s1.
What are the key properties of [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride?
[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride has a molecular weight of 619.07 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl 2-methylpropanoate;hydrochloride is sourced from PubChem (CID 173231767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).