N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine

C17H12ClF6N3S — CID 168899022

IUPACN-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCN(Sc1ccc2ncc(Cl)n2c1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C17H12ClF6N3S/c1-26(28-12-6-7-14-25-8-13(18)27(14)9-12)15(17(22,23)24)10-2-4-11(5-3-10)16(19,20)21/h2-9,15H,1H3
InChIKeyIQDAJHDHFYUETC-UHFFFAOYSA-N
MW439.81 g/mol
LogP6.25
Rot. Bonds4

About N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine

N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 168899022) has the molecular formula C17H12ClF6N3S and a molecular weight of 439.81 g/mol. Its IUPAC name is N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID168899022
Molecular FormulaC17H12ClF6N3S
Molecular Weight439.81 g/mol
Exact Mass439.03
IUPAC NameN-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCN(Sc1ccc2ncc(Cl)n2c1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C17H12ClF6N3S/c1-26(28-12-6-7-14-25-8-13(18)27(14)9-12)15(17(22,23)24)10-2-4-11(5-3-10)16(19,20)21/h2-9,15H,1H3
InChIKeyIQDAJHDHFYUETC-UHFFFAOYSA-N
XLogP6.25
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.81
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 168899022) is N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine is CN(Sc1ccc2ncc(Cl)n2c1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is IQDAJHDHFYUETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6N3S/c1-26(28-12-6-7-14-25-8-13(18)27(14)9-12)15(17(22,23)24)10-2-4-11(5-3-10)16(19,20)21/h2-9,15H,1H3.
What are the key properties of N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 439.81 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 168899022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).