2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide

C28H34F4N4OS — CID 24896280

IUPAC2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide
SMILESCCCCCCCCc1ccc(N(C(=O)C(N)C(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C28H34F4N4OS/c1-4-5-6-7-8-9-11-19-13-14-21(16-22(19)28(30,31)32)36(26(37)23(33)18(2)3)27-35-24(25(29)38-27)20-12-10-15-34-17-20/h10,12-18,23H,4-9,11,33H2,1-3H3
InChIKeyYRWUEGGBVLPATJ-UHFFFAOYSA-N
MW550.67 g/mol
LogP7.91
Rot. Bonds12

About 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide

2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 24896280) has the molecular formula C28H34F4N4OS and a molecular weight of 550.67 g/mol. Its IUPAC name is 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide
PubChem CID24896280
Molecular FormulaC28H34F4N4OS
Molecular Weight550.67 g/mol
Exact Mass550.24
IUPAC Name2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide
SMILESCCCCCCCCc1ccc(N(C(=O)C(N)C(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C28H34F4N4OS/c1-4-5-6-7-8-9-11-19-13-14-21(16-22(19)28(30,31)32)36(26(37)23(33)18(2)3)27-35-24(25(29)38-27)20-12-10-15-34-17-20/h10,12-18,23H,4-9,11,33H2,1-3H3
InChIKeyYRWUEGGBVLPATJ-UHFFFAOYSA-N
XLogP7.91
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid
CID 69091296
[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate
CID 44546821
3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid
CID 44547138
(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-octoxy-3-(trifluoromethyl)phenyl]carbamic acid
CID 24896459
N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
CID 58966267
[3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate
CID 143537014
2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 24896323
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 123767053
1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 24896119
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 24896501
N-[4-(1,1-difluorooctyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 58966366
3-heptyl-4-(trifluoromethyl)pyridine
CID 130384281

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide (CID 24896280) is 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide is CCCCCCCCc1ccc(N(C(=O)C(N)C(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is YRWUEGGBVLPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N4OS/c1-4-5-6-7-8-9-11-19-13-14-21(16-22(19)28(30,31)32)36(26(37)23(33)18(2)3)27-35-24(25(29)38-27)20-12-10-15-34-17-20/h10,12-18,23H,4-9,11,33H2,1-3H3.
What are the key properties of 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide?
2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 550.67 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 24896280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).