N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H27F6N3O5S — CID 44528251

IUPACN-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CN(Cc2ccccc2)CCN1c1ccc(NC(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3OS.2C2HF3O2/c1-18-16-25(17-19-6-3-2-4-7-19)13-14-26(18)21-11-9-20(10-12-21)24-23(27)22-8-5-15-28-22;2*3-2(4,5)1(6)7/h2-12,15,18H,13-14,16-17H2,1H3,(H,24,27);2*(H,6,7)
InChIKeyWXWNYQWFQNCQAR-UHFFFAOYSA-N
MW619.58 g/mol
LogP5.98
Rot. Bonds5

About N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528251) has the molecular formula C27H27F6N3O5S and a molecular weight of 619.58 g/mol. Its IUPAC name is N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528251
Molecular FormulaC27H27F6N3O5S
Molecular Weight619.58 g/mol
Exact Mass619.16
IUPAC NameN-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CN(Cc2ccccc2)CCN1c1ccc(NC(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3OS.2C2HF3O2/c1-18-16-25(17-19-6-3-2-4-7-19)13-14-26(18)21-11-9-20(10-12-21)24-23(27)22-8-5-15-28-22;2*3-2(4,5)1(6)7/h2-12,15,18H,13-14,16-17H2,1H3,(H,24,27);2*(H,6,7)
InChIKeyWXWNYQWFQNCQAR-UHFFFAOYSA-N
XLogP5.98
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.58
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44528251) is N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC1CN(Cc2ccccc2)CCN1c1ccc(NC(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WXWNYQWFQNCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS.2C2HF3O2/c1-18-16-25(17-19-6-3-2-4-7-19)13-14-26(18)21-11-9-20(10-12-21)24-23(27)22-8-5-15-28-22;2*3-2(4,5)1(6)7/h2-12,15,18H,13-14,16-17H2,1H3,(H,24,27);2*(H,6,7).
What are the key properties of N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.58 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).