4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H31ClF3N3O3S — CID 44527340

IUPAC4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN3OS.C2HF3O2/c1-29(2)22-12-10-19(11-13-22)16-30-14-6-5-7-21(17-30)28-26(31)25-15-20(18-32-25)23-8-3-4-9-24(23)27;3-2(4,5)1(6)7/h3-4,8-13,15,18,21H,5-7,14,16-17H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyOMUNGBREQOIRHM-UHFFFAOYSA-N
MW582.09 g/mol
LogP6.55
Rot. Bonds6

About 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527340) has the molecular formula C28H31ClF3N3O3S and a molecular weight of 582.09 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527340
Molecular FormulaC28H31ClF3N3O3S
Molecular Weight582.09 g/mol
Exact Mass581.17
IUPAC Name4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN3OS.C2HF3O2/c1-29(2)22-12-10-19(11-13-22)16-30-14-6-5-7-21(17-30)28-26(31)25-15-20(18-32-25)23-8-3-4-9-24(23)27;3-2(4,5)1(6)7/h3-4,8-13,15,18,21H,5-7,14,16-17H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyOMUNGBREQOIRHM-UHFFFAOYSA-N
XLogP6.55
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.09
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]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

Related Compounds

4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide
CID 44527321
N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536632
4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527268
2-chloro-N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134802067
4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 44527369
N-(1-benzylpiperidin-3-yl)-4-fluoro-2-(trifluoromethyl)benzamide
CID 141457665
2-amino-N-(1-benzylpiperidin-3-yl)-6-chlorobenzamide
CID 113239287
N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134801576
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527280
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 12861966
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527340) is 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OMUNGBREQOIRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3OS.C2HF3O2/c1-29(2)22-12-10-19(11-13-22)16-30-14-6-5-7-21(17-30)28-26(31)25-15-20(18-32-25)23-8-3-4-9-24(23)27;3-2(4,5)1(6)7/h3-4,8-13,15,18,21H,5-7,14,16-17H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.09 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).