methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride

C27H32ClF3N4O3S — CID 68513031

About methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride

methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride (PubChem CID 68513031) has the molecular formula C27H32ClF3N4O3S and a molecular weight of 585.09 g/mol. Its IUPAC name is methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride
• PubChem CID: 68513031
• Molecular Formula: C27H32ClF3N4O3S
• Molecular Weight: 585.09 g/mol
• Exact Mass: 584.18
• IUPAC Name: methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride
• SMILES: COC(=O)c1sc(Nc2cc(CN3CCN(C)CC3)ccc2N)cc1O[C@H](C)c1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C27H31F3N4O3S.ClH/c1-17(19-6-4-5-7-20(19)27(28,29)30)37-23-15-24(38-25(23)26(35)36-3)32-22-14-18(8-9-21(22)31)16-34-12-10-33(2)11-13-34;/h4-9,14-15,17,32H,10-13,16,31H2,1-3H3;1H/t17-;/m1./s1
• InChIKey: QCHUMRIJLDMDDZ-UNTBIKODSA-N
• XLogP: 6.19
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.09
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride?

The IUPAC name of methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride (CID 68513031) is methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride.

What is the SMILES notation for methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride?

The canonical SMILES for methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride is COC(=O)c1sc(Nc2cc(CN3CCN(C)CC3)ccc2N)cc1O[C@H](C)c1ccccc1C(F)(F)F.Cl.

What is the InChIKey of methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride?

The InChIKey is QCHUMRIJLDMDDZ-UNTBIKODSA-N. The full InChI is InChI=1S/C27H31F3N4O3S.ClH/c1-17(19-6-4-5-7-20(19)27(28,29)30)37-23-15-24(38-25(23)26(35)36-3)32-22-14-18(8-9-21(22)31)16-34-12-10-33(2)11-13-34;/h4-9,14-15,17,32H,10-13,16,31H2,1-3H3;1H/t17-;/m1./s1.

What are the key properties of methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride?

methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride has a molecular weight of 585.09 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 68513031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).