2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide

C18H22F3N3O3S — CID 19974181

IUPAC2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(CC(C)NCC(O)c2cnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C18H22F3N3O3S/c1-11(7-12-3-5-13(6-4-12)27-10-16(26)22-2)23-8-14(25)15-9-24-17(28-15)18(19,20)21/h3-6,9,11,14,23,25H,7-8,10H2,1-2H3,(H,22,26)
InChIKeyWPXMXHWOSSKRJO-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.54
Rot. Bonds9

About 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide

2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide (PubChem CID 19974181) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide
PubChem CID19974181
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(CC(C)NCC(O)c2cnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C18H22F3N3O3S/c1-11(7-12-3-5-13(6-4-12)27-10-16(26)22-2)23-8-14(25)15-9-24-17(28-15)18(19,20)21/h3-6,9,11,14,23,25H,7-8,10H2,1-2H3,(H,22,26)
InChIKeyWPXMXHWOSSKRJO-UHFFFAOYSA-N
XLogP2.54
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide (CID 19974181) is 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(CC(C)NCC(O)c2cnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide?
The InChIKey is WPXMXHWOSSKRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-11(7-12-3-5-13(6-4-12)27-10-16(26)22-2)23-8-14(25)15-9-24-17(28-15)18(19,20)21/h3-6,9,11,14,23,25H,7-8,10H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide?
2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide has a molecular weight of 417.45 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 19974181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).