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

C26H28F4N4O2S — CID 1032271

IUPAC2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1
InChIInChI=1S/C26H28F4N4O2S/c27-22-7-2-1-5-20(22)16-34(15-19-4-3-6-21(14-19)26(28,29)30)17-24-32-23(18-37-24)25(35)31-8-9-33-10-12-36-13-11-33/h1-7,14,18H,8-13,15-17H2,(H,31,35)
InChIKeyDJZDHEIYBNEQHX-UHFFFAOYSA-N
MW536.60 g/mol
LogP4.57
Rot. Bonds10

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

2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1032271) has the molecular formula C26H28F4N4O2S and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID1032271
Molecular FormulaC26H28F4N4O2S
Molecular Weight536.60 g/mol
Exact Mass536.19
IUPAC Name2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1
InChIInChI=1S/C26H28F4N4O2S/c27-22-7-2-1-5-20(22)16-34(15-19-4-3-6-21(14-19)26(28,29)30)17-24-32-23(18-37-24)25(35)31-8-9-33-10-12-36-13-11-33/h1-7,14,18H,8-13,15-17H2,(H,31,35)
InChIKeyDJZDHEIYBNEQHX-UHFFFAOYSA-N
XLogP4.57
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032193
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4091336
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-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42829420
2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 5212591
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
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-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 1032271) is 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCOCC1)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-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DJZDHEIYBNEQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O2S/c27-22-7-2-1-5-20(22)16-34(15-19-4-3-6-21(14-19)26(28,29)30)17-24-32-23(18-37-24)25(35)31-8-9-33-10-12-36-13-11-33/h1-7,14,18H,8-13,15-17H2,(H,31,35).
What are the key properties of 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).