(4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride

C27H39ClF3N5OS — CID 44530429

IUPAC(4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride
SMILESCC(C)N1CCN(C(=O)c2ccc(CNCCCN3CCN(c4ccccc4C(F)(F)F)CC3)s2)CC1.Cl
InChIInChI=1S/C27H38F3N5OS.ClH/c1-21(2)33-16-18-35(19-17-33)26(36)25-9-8-22(37-25)20-31-10-5-11-32-12-14-34(15-13-32)24-7-4-3-6-23(24)27(28,29)30;/h3-4,6-9,21,31H,5,10-20H2,1-2H3;1H
InChIKeyXDXUTXWQSILWSZ-UHFFFAOYSA-N
MW574.16 g/mol
LogP4.66
Rot. Bonds9

About (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride

(4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride (PubChem CID 44530429) has the molecular formula C27H39ClF3N5OS and a molecular weight of 574.16 g/mol. Its IUPAC name is (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride
PubChem CID44530429
Molecular FormulaC27H39ClF3N5OS
Molecular Weight574.16 g/mol
Exact Mass573.25
IUPAC Name(4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride
SMILESCC(C)N1CCN(C(=O)c2ccc(CNCCCN3CCN(c4ccccc4C(F)(F)F)CC3)s2)CC1.Cl
InChIInChI=1S/C27H38F3N5OS.ClH/c1-21(2)33-16-18-35(19-17-33)26(36)25-9-8-22(37-25)20-31-10-5-11-32-12-14-34(15-13-32)24-7-4-3-6-23(24)27(28,29)30;/h3-4,6-9,21,31H,5,10-20H2,1-2H3;1H
InChIKeyXDXUTXWQSILWSZ-UHFFFAOYSA-N
XLogP4.66
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.16
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride (CID 44530429) is (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride is CC(C)N1CCN(C(=O)c2ccc(CNCCCN3CCN(c4ccccc4C(F)(F)F)CC3)s2)CC1.Cl.
What is the InChIKey of (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride?
The InChIKey is XDXUTXWQSILWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N5OS.ClH/c1-21(2)33-16-18-35(19-17-33)26(36)25-9-8-22(37-25)20-31-10-5-11-32-12-14-34(15-13-32)24-7-4-3-6-23(24)27(28,29)30;/h3-4,6-9,21,31H,5,10-20H2,1-2H3;1H.
What are the key properties of (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride?
(4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride has a molecular weight of 574.16 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 44530429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).