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

C17H19ClF3N3OS — CID 139438844

IUPAC4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc(Cl)cc(OC(F)(F)F)c2)c(CN2CCCC2C)s1
InChIInChI=1S/C17H19ClF3N3OS/c1-10-4-3-5-24(10)9-14-15(23-16(22-2)26-14)11-6-12(18)8-13(7-11)25-17(19,20)21/h6-8,10H,3-5,9H2,1-2H3,(H,22,23)
InChIKeyHJXJWIROCCNPDF-UHFFFAOYSA-N
MW405.87 g/mol
LogP5.39
Rot. Bonds5

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

4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 139438844) has the molecular formula C17H19ClF3N3OS and a molecular weight of 405.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID139438844
Molecular FormulaC17H19ClF3N3OS
Molecular Weight405.87 g/mol
Exact Mass405.09
IUPAC Name4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc(Cl)cc(OC(F)(F)F)c2)c(CN2CCCC2C)s1
InChIInChI=1S/C17H19ClF3N3OS/c1-10-4-3-5-24(10)9-14-15(23-16(22-2)26-14)11-6-12(18)8-13(7-11)25-17(19,20)21/h6-8,10H,3-5,9H2,1-2H3,(H,22,23)
InChIKeyHJXJWIROCCNPDF-UHFFFAOYSA-N
XLogP5.39
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.87
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (CID 139438844) is 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is CNc1nc(-c2cc(Cl)cc(OC(F)(F)F)c2)c(CN2CCCC2C)s1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is HJXJWIROCCNPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3OS/c1-10-4-3-5-24(10)9-14-15(23-16(22-2)26-14)11-6-12(18)8-13(7-11)25-17(19,20)21/h6-8,10H,3-5,9H2,1-2H3,(H,22,23).
What are the key properties of 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 405.87 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 139438844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).