[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 propanoate;hydrochloride

C27H31ClF2N8O4 — CID 173231765

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 propanoate;hydrochloride
SMILESCCC(=O)OCN1C=NN(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4ccnn4)cc3)C2=O)C1.Cl
InChIInChI=1S/C27H30F2N8O4.ClH/c1-3-25(38)41-18-33-16-31-34(17-33)15-27(40,23-9-4-20(28)14-24(23)29)19(2)35-12-13-36(26(35)39)21-5-7-22(8-6-21)37-11-10-30-32-37;/h4-11,14,16,19,40H,3,12-13,15,17-18H2,1-2H3;1H/t19-,27-;/m1./s1
InChIKeyOGCCWBCVHXQSOB-HQCKUGCDSA-N
MW605.05 g/mol
LogP2.91
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 propanoate;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 propanoate;hydrochloride (PubChem CID 173231765) has the molecular formula C27H31ClF2N8O4 and a molecular weight of 605.05 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 propanoate;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 propanoate;hydrochloride
PubChem CID173231765
Molecular FormulaC27H31ClF2N8O4
Molecular Weight605.05 g/mol
Exact Mass604.21
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 propanoate;hydrochloride
SMILESCCC(=O)OCN1C=NN(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4ccnn4)cc3)C2=O)C1.Cl
InChIInChI=1S/C27H30F2N8O4.ClH/c1-3-25(38)41-18-33-16-31-34(17-33)15-27(40,23-9-4-20(28)14-24(23)29)19(2)35-12-13-36(26(35)39)21-5-7-22(8-6-21)37-11-10-30-32-37;/h4-11,14,16,19,40H,3,12-13,15,17-18H2,1-2H3;1H/t19-,27-;/m1./s1
InChIKeyOGCCWBCVHXQSOB-HQCKUGCDSA-N
XLogP2.91
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.05
LogP ≤ 52.91
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 propanoate;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 propanoate;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 propanoate;hydrochloride (CID 173231765) 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 propanoate;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 propanoate;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 propanoate;hydrochloride is CCC(=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 propanoate;hydrochloride?
The InChIKey is OGCCWBCVHXQSOB-HQCKUGCDSA-N. The full InChI is InChI=1S/C27H30F2N8O4.ClH/c1-3-25(38)41-18-33-16-31-34(17-33)15-27(40,23-9-4-20(28)14-24(23)29)19(2)35-12-13-36(26(35)39)21-5-7-22(8-6-21)37-11-10-30-32-37;/h4-11,14,16,19,40H,3,12-13,15,17-18H2,1-2H3;1H/t19-,27-;/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 propanoate;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 propanoate;hydrochloride has a molecular weight of 605.05 g/mol, XLogP of 2.91, 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 propanoate;hydrochloride is sourced from PubChem (CID 173231765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).