3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C21H22F3N3O3S — CID 162331672

IUPAC3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(C(N)=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3OS.C2HF3O2/c1-13(2)9-16-10-17(18(24-16)19(20)23)15-5-3-14(4-6-15)11-22-8-7-21-12-22;3-2(4,5)1(6)7/h3-8,10,12-13H,9,11H2,1-2H3,(H2,20,23);(H,6,7)
InChIKeyBANNHDKAEGFIGK-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.59
Rot. Bonds6

About 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162331672) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162331672
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(C(N)=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3OS.C2HF3O2/c1-13(2)9-16-10-17(18(24-16)19(20)23)15-5-3-14(4-6-15)11-22-8-7-21-12-22;3-2(4,5)1(6)7/h3-8,10,12-13H,9,11H2,1-2H3,(H2,20,23);(H,6,7)
InChIKeyBANNHDKAEGFIGK-UHFFFAOYSA-N
XLogP4.59
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 162331672) is 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(C(N)=O)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BANNHDKAEGFIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS.C2HF3O2/c1-13(2)9-16-10-17(18(24-16)19(20)23)15-5-3-14(4-6-15)11-22-8-7-21-12-22;3-2(4,5)1(6)7/h3-8,10,12-13H,9,11H2,1-2H3,(H2,20,23);(H,6,7).
What are the key properties of 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162331672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).