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

C25H31F6N3O5S — CID 44528235

IUPACN-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(C)CN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.2C2HF3O2/c1-4-16(2)14-23-11-12-24(15-17(23)3)19-9-7-18(8-10-19)22-21(25)20-6-5-13-26-20;2*3-2(4,5)1(6)7/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3,(H,22,25);2*(H,6,7)
InChIKeyPRSCUEYPLCNPBC-UHFFFAOYSA-N
MW599.59 g/mol
LogP5.82
Rot. Bonds6

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

N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528235) has the molecular formula C25H31F6N3O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528235
Molecular FormulaC25H31F6N3O5S
Molecular Weight599.59 g/mol
Exact Mass599.19
IUPAC NameN-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(C)CN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.2C2HF3O2/c1-4-16(2)14-23-11-12-24(15-17(23)3)19-9-7-18(8-10-19)22-21(25)20-6-5-13-26-20;2*3-2(4,5)1(6)7/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3,(H,22,25);2*(H,6,7)
InChIKeyPRSCUEYPLCNPBC-UHFFFAOYSA-N
XLogP5.82
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

CID 1081265
CID 1081265
CID 1154358
CID 1154358
CID 718994
CID 718994
CID 1397552
CID 1397552
CID 2622886
CID 2622886
CID 44522085
CID 44522085
CID 44528146
CID 44528146
CID 44528186
CID 44528186
CID 44528233
CID 44528233
CID 44528237
CID 44528237
CID 44528239
CID 44528239
CID 44528251
CID 44528251

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44528235) is N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(C)CN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PRSCUEYPLCNPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS.2C2HF3O2/c1-4-16(2)14-23-11-12-24(15-17(23)3)19-9-7-18(8-10-19)22-21(25)20-6-5-13-26-20;2*3-2(4,5)1(6)7/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3,(H,22,25);2*(H,6,7).
What are the key properties of N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).