N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C22H27F3N4O3S — CID 44543693

IUPACN-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4OS.C2HF3O2/c25-20(18-7-4-14-26-18)22-19-8-11-21-24(19)17-9-12-23(13-10-17)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-2,4,7-8,11,14,16-17H,3,5-6,9-10,12-13,15H2,(H,22,25);(H,6,7)
InChIKeySARHDJRVYIEJMU-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.82
Rot. Bonds5

About N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44543693) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44543693
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC NameN-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4OS.C2HF3O2/c25-20(18-7-4-14-26-18)22-19-8-11-21-24(19)17-9-12-23(13-10-17)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-2,4,7-8,11,14,16-17H,3,5-6,9-10,12-13,15H2,(H,22,25);(H,6,7)
InChIKeySARHDJRVYIEJMU-UHFFFAOYSA-N
XLogP4.82
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44543693) is N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SARHDJRVYIEJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS.C2HF3O2/c25-20(18-7-4-14-26-18)22-19-8-11-21-24(19)17-9-12-23(13-10-17)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-2,4,7-8,11,14,16-17H,3,5-6,9-10,12-13,15H2,(H,22,25);(H,6,7).
What are the key properties of N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.54 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44543693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).