2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide

C25H27F4N3OS — CID 4091336

IUPAC2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
SMILESCCCCCNC(=O)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1
InChIInChI=1S/C25H27F4N3OS/c1-2-3-6-12-30-24(33)22-17-34-23(31-22)16-32(15-19-9-4-5-11-21(19)26)14-18-8-7-10-20(13-18)25(27,28)29/h4-5,7-11,13,17H,2-3,6,12,14-16H2,1H3,(H,30,33)
InChIKeyLTIRFDVQWYKQSF-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.42
Rot. Bonds11

About 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide

2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide (PubChem CID 4091336) has the molecular formula C25H27F4N3OS and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
PubChem CID4091336
Molecular FormulaC25H27F4N3OS
Molecular Weight493.57 g/mol
Exact Mass493.18
IUPAC Name2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
SMILESCCCCCNC(=O)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1
InChIInChI=1S/C25H27F4N3OS/c1-2-3-6-12-30-24(33)22-17-34-23(31-22)16-32(15-19-9-4-5-11-21(19)26)14-18-8-7-10-20(13-18)25(27,28)29/h4-5,7-11,13,17H,2-3,6,12,14-16H2,1H3,(H,30,33)
InChIKeyLTIRFDVQWYKQSF-UHFFFAOYSA-N
XLogP6.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032270
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032271
N-(2-methoxyethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779208
N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 5079466
N-[2-(dimethylamino)ethyl]-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324168
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethoxy-1,3-thiazole-4-carboxamide
CID 4142143
1-[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;N-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)methanamine;1-[2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 157481547
2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032193
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4095088
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 3565984

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide (CID 4091336) is 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide is CCCCCNC(=O)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1.
What is the InChIKey of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The InChIKey is LTIRFDVQWYKQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3OS/c1-2-3-6-12-30-24(33)22-17-34-23(31-22)16-32(15-19-9-4-5-11-21(19)26)14-18-8-7-10-20(13-18)25(27,28)29/h4-5,7-11,13,17H,2-3,6,12,14-16H2,1H3,(H,30,33).
What are the key properties of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4091336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).