[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 ethyl carbonate;hydrochloride

C27H31ClF2N8O5 — CID 173231478

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 ethyl carbonate;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 ethyl carbonate;hydrochloride (PubChem CID 173231478) has the molecular formula C27H31ClF2N8O5 and a molecular weight of 621.05 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 ethyl carbonate;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 ethyl carbonate;hydrochloride
• PubChem CID: 173231478
• Molecular Formula: C27H31ClF2N8O5
• Molecular Weight: 621.05 g/mol
• Exact Mass: 620.21
• 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 ethyl carbonate;hydrochloride
• SMILES: CCOC(=O)OCN1C=NN(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4ccnn4)cc3)C2=O)C1.Cl
• InChI: InChI=1S/C27H30F2N8O5.ClH/c1-3-41-26(39)42-18-33-16-31-34(17-33)15-27(40,23-9-4-20(28)14-24(23)29)19(2)35-12-13-36(25(35)38)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
• InChIKey: FVDAVSWODWRRQL-HQCKUGCDSA-N
• XLogP: 3.13
• TPSA: 128.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.05
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 ethyl carbonate;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 ethyl carbonate;hydrochloride (CID 173231478) 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 ethyl carbonate;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 ethyl carbonate;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 ethyl carbonate;hydrochloride is CCOC(=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 ethyl carbonate;hydrochloride?

The InChIKey is FVDAVSWODWRRQL-HQCKUGCDSA-N. The full InChI is InChI=1S/C27H30F2N8O5.ClH/c1-3-41-26(39)42-18-33-16-31-34(17-33)15-27(40,23-9-4-20(28)14-24(23)29)19(2)35-12-13-36(25(35)38)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 ethyl carbonate;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 ethyl carbonate;hydrochloride has a molecular weight of 621.05 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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 ethyl carbonate;hydrochloride is sourced from PubChem (CID 173231478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).