2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine

C19H17ClF3N3OS — CID 146291322

IUPAC2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C19H17ClF3N3OS/c1-11(2)27-14-5-3-12(4-6-14)18-25-10-15(28-18)9-24-13-7-16(19(21,22)23)26-17(20)8-13/h3-8,10-11H,9H2,1-2H3,(H,24,26)
InChIKeyBIFCHAFPURZTKX-UHFFFAOYSA-N
MW427.88 g/mol
LogP6.28
Rot. Bonds6

About 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine

2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 146291322) has the molecular formula C19H17ClF3N3OS and a molecular weight of 427.88 g/mol. Its IUPAC name is 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine
PubChem CID146291322
Molecular FormulaC19H17ClF3N3OS
Molecular Weight427.88 g/mol
Exact Mass427.07
IUPAC Name2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C19H17ClF3N3OS/c1-11(2)27-14-5-3-12(4-6-14)18-25-10-15(28-18)9-24-13-7-16(19(21,22)23)26-17(20)8-13/h3-8,10-11H,9H2,1-2H3,(H,24,26)
InChIKeyBIFCHAFPURZTKX-UHFFFAOYSA-N
XLogP6.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine (CID 146291322) is 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine is CC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is BIFCHAFPURZTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3OS/c1-11(2)27-14-5-3-12(4-6-14)18-25-10-15(28-18)9-24-13-7-16(19(21,22)23)26-17(20)8-13/h3-8,10-11H,9H2,1-2H3,(H,24,26).
What are the key properties of 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine?
2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 427.88 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 146291322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).