N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide

C25H27F3N4OS — CID 134441205

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)N(C=S)c1ccc(C2CCNCC2)cc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4OS/c1-24(2,23(33)31(3)21-9-6-19(15-29)22(14-21)25(26,27)28)32(16-34)20-7-4-17(5-8-20)18-10-12-30-13-11-18/h4-9,14,16,18,30H,10-13H2,1-3H3
InChIKeyVYNXDKLBNUVYST-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.25
Rot. Bonds6

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide (PubChem CID 134441205) has the molecular formula C25H27F3N4OS and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide
PubChem CID134441205
Molecular FormulaC25H27F3N4OS
Molecular Weight488.58 g/mol
Exact Mass488.19
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)N(C=S)c1ccc(C2CCNCC2)cc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4OS/c1-24(2,23(33)31(3)21-9-6-19(15-29)22(14-21)25(26,27)28)32(16-34)20-7-4-17(5-8-20)18-10-12-30-13-11-18/h4-9,14,16,18,30H,10-13H2,1-3H3
InChIKeyVYNXDKLBNUVYST-UHFFFAOYSA-N
XLogP5.25
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide 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

N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide
CID 134441188
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 141070134
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile
CID 153330172
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-cyano-N-methyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119966060
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide
CID 178006528
4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11289510
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide
CID 167238038
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea
CID 144584980

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide (CID 134441205) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)N(C=S)c1ccc(C2CCNCC2)cc1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide?
The InChIKey is VYNXDKLBNUVYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4OS/c1-24(2,23(33)31(3)21-9-6-19(15-29)22(14-21)25(26,27)28)32(16-34)20-7-4-17(5-8-20)18-10-12-30-13-11-18/h4-9,14,16,18,30H,10-13H2,1-3H3.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide has a molecular weight of 488.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide is sourced from PubChem (CID 134441205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).