4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine

C24H21ClF5N5OS — CID 140560276

IUPAC4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine
SMILESCc1ncn(-c2ccc(Nc3nscc3C(CCCCCl)c3ccc(OC(F)(F)F)c(F)c3)cc2F)n1
InChIInChI=1S/C24H21ClF5N5OS/c1-14-31-13-35(33-14)21-7-6-16(11-19(21)26)32-23-18(12-37-34-23)17(4-2-3-9-25)15-5-8-22(20(27)10-15)36-24(28,29)30/h5-8,10-13,17H,2-4,9H2,1H3,(H,32,34)
InChIKeyAMZCSOYJWVTOIL-UHFFFAOYSA-N
MW557.98 g/mol
LogP7.49
Rot. Bonds10

About 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine

4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine (PubChem CID 140560276) has the molecular formula C24H21ClF5N5OS and a molecular weight of 557.98 g/mol. Its IUPAC name is 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine.

Molecular Properties

Compound Name4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine
PubChem CID140560276
Molecular FormulaC24H21ClF5N5OS
Molecular Weight557.98 g/mol
Exact Mass557.11
IUPAC Name4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine
SMILESCc1ncn(-c2ccc(Nc3nscc3C(CCCCCl)c3ccc(OC(F)(F)F)c(F)c3)cc2F)n1
InChIInChI=1S/C24H21ClF5N5OS/c1-14-31-13-35(33-14)21-7-6-16(11-19(21)26)32-23-18(12-37-34-23)17(4-2-3-9-25)15-5-8-22(20(27)10-15)36-24(28,29)30/h5-8,10-13,17H,2-4,9H2,1H3,(H,32,34)
InChIKeyAMZCSOYJWVTOIL-UHFFFAOYSA-N
XLogP7.49
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.98
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine?
The IUPAC name of 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine (CID 140560276) is 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine.
What is the SMILES notation for 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine?
The canonical SMILES for 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine is Cc1ncn(-c2ccc(Nc3nscc3C(CCCCCl)c3ccc(OC(F)(F)F)c(F)c3)cc2F)n1.
What is the InChIKey of 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine?
The InChIKey is AMZCSOYJWVTOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF5N5OS/c1-14-31-13-35(33-14)21-7-6-16(11-19(21)26)32-23-18(12-37-34-23)17(4-2-3-9-25)15-5-8-22(20(27)10-15)36-24(28,29)30/h5-8,10-13,17H,2-4,9H2,1H3,(H,32,34).
What are the key properties of 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine?
4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine has a molecular weight of 557.98 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine is sourced from PubChem (CID 140560276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).