N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)

C23H33F6N3O6S — CID 154888740

IUPACN-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCN(CCCN(C)C3CCS(=O)(=O)C3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2S.2C2HF3O2/c1-17-4-6-18(7-5-17)22-13-11-21(12-14-22)10-3-9-20(2)19-8-15-25(23,24)16-19;2*3-2(4,5)1(6)7/h4-7,19H,3,8-16H2,1-2H3;2*(H,6,7)
InChIKeyFNJYZOHPYOANDG-UHFFFAOYSA-N
MW593.59 g/mol
LogP2.89
Rot. Bonds6

About N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888740) has the molecular formula C23H33F6N3O6S and a molecular weight of 593.59 g/mol. Its IUPAC name is N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888740
Molecular FormulaC23H33F6N3O6S
Molecular Weight593.59 g/mol
Exact Mass593.20
IUPAC NameN-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCN(CCCN(C)C3CCS(=O)(=O)C3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2S.2C2HF3O2/c1-17-4-6-18(7-5-17)22-13-11-21(12-14-22)10-3-9-20(2)19-8-15-25(23,24)16-19;2*3-2(4,5)1(6)7/h4-7,19H,3,8-16H2,1-2H3;2*(H,6,7)
InChIKeyFNJYZOHPYOANDG-UHFFFAOYSA-N
XLogP2.89
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 154888740) is N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CCN(CCCN(C)C3CCS(=O)(=O)C3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FNJYZOHPYOANDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.2C2HF3O2/c1-17-4-6-18(7-5-17)22-13-11-21(12-14-22)10-3-9-20(2)19-8-15-25(23,24)16-19;2*3-2(4,5)1(6)7/h4-7,19H,3,8-16H2,1-2H3;2*(H,6,7).
What are the key properties of N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 593.59 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).