4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline

C24H26ClF3N2S — CID 153133193

IUPAC4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline
SMILESCCCCCN(C)c1ccc(Cc2nc(Cc3ccc(Cl)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H26ClF3N2S/c1-3-4-5-12-30(2)22-11-8-18(14-21(22)24(26,27)28)15-23-29-20(16-31-23)13-17-6-9-19(25)10-7-17/h6-11,14,16H,3-5,12-13,15H2,1-2H3
InChIKeyVXDJEZQCHYYEOY-UHFFFAOYSA-N
MW467.00 g/mol
LogP7.62
Rot. Bonds9

About 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline

4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline (PubChem CID 153133193) has the molecular formula C24H26ClF3N2S and a molecular weight of 467.00 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline
PubChem CID153133193
Molecular FormulaC24H26ClF3N2S
Molecular Weight467.00 g/mol
Exact Mass466.15
IUPAC Name4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline
SMILESCCCCCN(C)c1ccc(Cc2nc(Cc3ccc(Cl)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H26ClF3N2S/c1-3-4-5-12-30(2)22-11-8-18(14-21(22)24(26,27)28)15-23-29-20(16-31-23)13-17-6-9-19(25)10-7-17/h6-11,14,16H,3-5,12-13,15H2,1-2H3
InChIKeyVXDJEZQCHYYEOY-UHFFFAOYSA-N
XLogP7.62
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline (CID 153133193) is 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline is CCCCCN(C)c1ccc(Cc2nc(Cc3ccc(Cl)cc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline?
The InChIKey is VXDJEZQCHYYEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2S/c1-3-4-5-12-30(2)22-11-8-18(14-21(22)24(26,27)28)15-23-29-20(16-31-23)13-17-6-9-19(25)10-7-17/h6-11,14,16H,3-5,12-13,15H2,1-2H3.
What are the key properties of 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline?
4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline has a molecular weight of 467.00 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 153133193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).