N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C28H26F6N4O5S — CID 44528186

IUPACN-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CN(Cc2cccc(C#N)c2)CCN1c1ccc(NC(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N4OS.2C2HF3O2/c1-18-16-27(17-20-5-2-4-19(14-20)15-25)11-12-28(18)22-9-7-21(8-10-22)26-24(29)23-6-3-13-30-23;2*3-2(4,5)1(6)7/h2-10,13-14,18H,11-12,16-17H2,1H3,(H,26,29);2*(H,6,7)
InChIKeyNOFFARYCVIMUFF-UHFFFAOYSA-N
MW644.59 g/mol
LogP5.85
Rot. Bonds5

About N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528186) has the molecular formula C28H26F6N4O5S and a molecular weight of 644.59 g/mol. Its IUPAC name is N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528186
Molecular FormulaC28H26F6N4O5S
Molecular Weight644.59 g/mol
Exact Mass644.15
IUPAC NameN-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CN(Cc2cccc(C#N)c2)CCN1c1ccc(NC(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N4OS.2C2HF3O2/c1-18-16-27(17-20-5-2-4-19(14-20)15-25)11-12-28(18)22-9-7-21(8-10-22)26-24(29)23-6-3-13-30-23;2*3-2(4,5)1(6)7/h2-10,13-14,18H,11-12,16-17H2,1H3,(H,26,29);2*(H,6,7)
InChIKeyNOFFARYCVIMUFF-UHFFFAOYSA-N
XLogP5.85
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.59
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44528186) is N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC1CN(Cc2cccc(C#N)c2)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-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NOFFARYCVIMUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS.2C2HF3O2/c1-18-16-27(17-20-5-2-4-19(14-20)15-25)11-12-28(18)22-9-7-21(8-10-22)26-24(29)23-6-3-13-30-23;2*3-2(4,5)1(6)7/h2-10,13-14,18H,11-12,16-17H2,1H3,(H,26,29);2*(H,6,7).
What are the key properties of N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 644.59 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).