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

C19H17ClF3N3OS — CID 165430617

IUPACN-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIInChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25)
InChIKeyGQVXDNRONWTUJQ-UHFFFAOYSA-N
MW427.88 g/mol
LogP6.28
Rot. Bonds6

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

N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 165430617) has the molecular formula C19H17ClF3N3OS and a molecular weight of 427.88 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID165430617
Molecular FormulaC19H17ClF3N3OS
Molecular Weight427.88 g/mol
Exact Mass427.07
IUPAC NameN-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIInChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25)
InChIKeyGQVXDNRONWTUJQ-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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (CID 165430617) is N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is GQVXDNRONWTUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25).
What are the key properties of N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(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 N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 165430617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).