2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine

C17H20F5N5OS — CID 164530315

IUPAC2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine
SMILESNCC(c1scnc1C(F)F)N1CCC(COc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H20F5N5OS/c18-15(19)13-14(29-9-25-13)11(7-23)27-5-2-10(3-6-27)8-28-16-24-4-1-12(26-16)17(20,21)22/h1,4,9-11,15H,2-3,5-8,23H2
InChIKeyVKAHHGSPODJINO-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.68
Rot. Bonds7

About 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine

2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine (PubChem CID 164530315) has the molecular formula C17H20F5N5OS and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine
PubChem CID164530315
Molecular FormulaC17H20F5N5OS
Molecular Weight437.44 g/mol
Exact Mass437.13
IUPAC Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine
SMILESNCC(c1scnc1C(F)F)N1CCC(COc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H20F5N5OS/c18-15(19)13-14(29-9-25-13)11(7-23)27-5-2-10(3-6-27)8-28-16-24-4-1-12(26-16)17(20,21)22/h1,4,9-11,15H,2-3,5-8,23H2
InChIKeyVKAHHGSPODJINO-UHFFFAOYSA-N
XLogP3.68
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine (CID 164530315) is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine is NCC(c1scnc1C(F)F)N1CCC(COc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine?
The InChIKey is VKAHHGSPODJINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5N5OS/c18-15(19)13-14(29-9-25-13)11(7-23)27-5-2-10(3-6-27)8-28-16-24-4-1-12(26-16)17(20,21)22/h1,4,9-11,15H,2-3,5-8,23H2.
What are the key properties of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine?
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine has a molecular weight of 437.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 164530315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).