2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide (PubChem CID 142631406) has the molecular formula C32H31F3N6OS and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide.

Molecular Properties

Compound Name	2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
PubChem CID	142631406
Molecular Formula	C32H31F3N6OS
Molecular Weight	604.70 g/mol
Exact Mass	604.22
IUPAC Name	2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
SMILES	Cc1ccc(NC(=S)N(Cc2ccccc2C(F)(F)F)C[C@H](C)NC(=O)Cc2cncn2Cc2ccc(C#N)cc2)cc1
InChI	InChI=1S/C32H31F3N6OS/c1-22-7-13-27(14-8-22)39-31(43)40(20-26-5-3-4-6-29(26)32(33,34)35)18-23(2)38-30(42)15-28-17-37-21-41(28)19-25-11-9-24(16-36)10-12-25/h3-14,17,21,23H,15,18-20H2,1-2H3,(H,38,42)(H,39,43)/t23-/m0/s1
InChIKey	CASABIIWOPWPRW-QHCPKHFHSA-N
XLogP	6.08
TPSA	85.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide (CID 142631406) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide is Cc1ccc(NC(=S)N(Cc2ccccc2C(F)(F)F)C[C@H](C)NC(=O)Cc2cncn2Cc2ccc(C#N)cc2)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

The InChIKey is CASABIIWOPWPRW-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H31F3N6OS/c1-22-7-13-27(14-8-22)39-31(43)40(20-26-5-3-4-6-29(26)32(33,34)35)18-23(2)38-30(42)15-28-17-37-21-41(28)19-25-11-9-24(16-36)10-12-25/h3-14,17,21,23H,15,18-20H2,1-2H3,(H,38,42)(H,39,43)/t23-/m0/s1.

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide has a molecular weight of 604.70 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide is sourced from PubChem (CID 142631406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).