7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid

C18H21F3N2O2S — CID 99796613

IUPAC7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid
SMILESO=C(O)CCCCCCNCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H21F3N2O2S/c19-18(20,21)14-8-6-13(7-9-14)17-23-15(12-26-17)11-22-10-4-2-1-3-5-16(24)25/h6-9,12,22H,1-5,10-11H2,(H,24,25)
InChIKeyYNYNYVXLMKICLL-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.95
Rot. Bonds10

About 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid

7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid (PubChem CID 99796613) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid
PubChem CID99796613
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC Name7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid
SMILESO=C(O)CCCCCCNCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H21F3N2O2S/c19-18(20,21)14-8-6-13(7-9-14)17-23-15(12-26-17)11-22-10-4-2-1-3-5-16(24)25/h6-9,12,22H,1-5,10-11H2,(H,24,25)
InChIKeyYNYNYVXLMKICLL-UHFFFAOYSA-N
XLogP4.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.95
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

2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 122126973
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
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]acetic acid
CID 43628522
2,2,2-trifluoro-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]acetamide
CID 7163678
N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide
CID 154638092
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
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
CID 43407823
N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 60716130
N-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152160
1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one
CID 68721371

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid?
The IUPAC name of 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid (CID 99796613) is 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid.
What is the SMILES notation for 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid?
The canonical SMILES for 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid is O=C(O)CCCCCCNCc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid?
The InChIKey is YNYNYVXLMKICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c19-18(20,21)14-8-6-13(7-9-14)17-23-15(12-26-17)11-22-10-4-2-1-3-5-16(24)25/h6-9,12,22H,1-5,10-11H2,(H,24,25).
What are the key properties of 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid?
7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid has a molecular weight of 386.44 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid is sourced from PubChem (CID 99796613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).