2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide

C34H35F3N6OS — CID 142631495

IUPAC2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide
SMILESCC(C)C[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccccc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C34H35F3N6OS/c1-24(2)16-29(40-32(44)17-30-19-39-23-43(30)20-26-14-12-25(18-38)13-15-26)22-42(33(45)41-28-9-4-3-5-10-28)21-27-8-6-7-11-31(27)34(35,36)37/h3-15,19,23-24,29H,16-17,20-22H2,1-2H3,(H,40,44)(H,41,45)/t29-/m0/s1
InChIKeyKACHMYAWYMYVCE-LJAQVGFWSA-N
MW632.76 g/mol
LogP6.79
Rot. Bonds12

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide (PubChem CID 142631495) has the molecular formula C34H35F3N6OS and a molecular weight of 632.76 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide
PubChem CID142631495
Molecular FormulaC34H35F3N6OS
Molecular Weight632.76 g/mol
Exact Mass632.25
IUPAC Name2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide
SMILESCC(C)C[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccccc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C34H35F3N6OS/c1-24(2)16-29(40-32(44)17-30-19-39-23-43(30)20-26-14-12-25(18-38)13-15-26)22-42(33(45)41-28-9-4-3-5-10-28)21-27-8-6-7-11-31(27)34(35,36)37/h3-15,19,23-24,29H,16-17,20-22H2,1-2H3,(H,40,44)(H,41,45)/t29-/m0/s1
InChIKeyKACHMYAWYMYVCE-LJAQVGFWSA-N
XLogP6.79
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 142631672
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
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
CID 142631453
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide
CID 142631704
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide
CID 142631640
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide
CID 142631610
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide
CID 142631885
1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 158995245
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,4-dichlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide
CID 142631810
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 139942681
1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 159259938
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
CID 142631638

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide?
The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide (CID 142631495) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide.
What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide?
The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide is CC(C)C[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccccc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide?
The InChIKey is KACHMYAWYMYVCE-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35F3N6OS/c1-24(2)16-29(40-32(44)17-30-19-39-23-43(30)20-26-14-12-25(18-38)13-15-26)22-42(33(45)41-28-9-4-3-5-10-28)21-27-8-6-7-11-31(27)34(35,36)37/h3-15,19,23-24,29H,16-17,20-22H2,1-2H3,(H,40,44)(H,41,45)/t29-/m0/s1.
What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide?
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide has a molecular weight of 632.76 g/mol, XLogP of 6.79, 12 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)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide is sourced from PubChem (CID 142631495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).