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

C27H30F4N4OS — CID 1032270

IUPAC2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1
InChIInChI=1S/C27H30F4N4OS/c28-23-10-3-2-8-21(23)17-35(16-20-7-6-9-22(15-20)27(29,30)31)18-25-33-24(19-37-25)26(36)32-11-14-34-12-4-1-5-13-34/h2-3,6-10,15,19H,1,4-5,11-14,16-18H2,(H,32,36)
InChIKeyZEWWBFFYMBSSAZ-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.72
Rot. Bonds10

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

2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1032270) has the molecular formula C27H30F4N4OS and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID1032270
Molecular FormulaC27H30F4N4OS
Molecular Weight534.62 g/mol
Exact Mass534.21
IUPAC Name2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1
InChIInChI=1S/C27H30F4N4OS/c28-23-10-3-2-8-21(23)17-35(16-20-7-6-9-22(15-20)27(29,30)31)18-25-33-24(19-37-25)26(36)32-11-14-34-12-4-1-5-13-34/h2-3,6-10,15,19H,1,4-5,11-14,16-18H2,(H,32,36)
InChIKeyZEWWBFFYMBSSAZ-UHFFFAOYSA-N
XLogP5.72
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032271
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4091336
2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032193
2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4047993
1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine
CID 118067608
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 3565984
N-(2-methoxyethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779208
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-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 118067559
N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 5079466
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide (CID 1032270) is 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCCCC1)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-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZEWWBFFYMBSSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4OS/c28-23-10-3-2-8-21(23)17-35(16-20-7-6-9-22(15-20)27(29,30)31)18-25-33-24(19-37-25)26(36)32-11-14-34-12-4-1-5-13-34/h2-3,6-10,15,19H,1,4-5,11-14,16-18H2,(H,32,36).
What are the key properties of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).