2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid

C17H19F3N2O2S — CID 122126973

IUPAC2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid
SMILESCC(C)(CCNCc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIInChI=1S/C17H19F3N2O2S/c1-16(2,15(23)24)7-8-21-9-13-10-25-14(22-13)11-3-5-12(6-4-11)17(18,19)20/h3-6,10,21H,7-9H2,1-2H3,(H,23,24)
InChIKeyYMRAMEHCNIPQRK-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.42
Rot. Bonds7

About 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid

2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid (PubChem CID 122126973) has the molecular formula C17H19F3N2O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid
PubChem CID122126973
Molecular FormulaC17H19F3N2O2S
Molecular Weight372.41 g/mol
Exact Mass372.11
IUPAC Name2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid
SMILESCC(C)(CCNCc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIInChI=1S/C17H19F3N2O2S/c1-16(2,15(23)24)7-8-21-9-13-10-25-14(22-13)11-3-5-12(6-4-11)17(18,19)20/h3-6,10,21H,7-9H2,1-2H3,(H,23,24)
InChIKeyYMRAMEHCNIPQRK-UHFFFAOYSA-N
XLogP4.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid
CID 99796613
2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
CID 120913274
N-methyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanamine
CID 7164660
1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one
CID 68721371
N-methyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152275
3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide
CID 120501859
N-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152160
2,2,2-trifluoro-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]acetamide
CID 7163678
2-amino-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pentanamide
CID 119338432
N-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 43054605
N-propan-2-yl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152022
N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 60716130

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid (CID 122126973) is 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid is CC(C)(CCNCc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid?
The InChIKey is YMRAMEHCNIPQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2S/c1-16(2,15(23)24)7-8-21-9-13-10-25-14(22-13)11-3-5-12(6-4-11)17(18,19)20/h3-6,10,21H,7-9H2,1-2H3,(H,23,24).
What are the key properties of 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid?
2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid has a molecular weight of 372.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid is sourced from PubChem (CID 122126973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).