4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid

C21H18F3N5O4S — CID 70845751

IUPAC4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O4S/c22-21(23,24)14-10-12(18(31)32)2-3-15(14)27-17(30)16-11-34-20(28-16)29-8-4-13(5-9-29)33-19-25-6-1-7-26-19/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,27,30)(H,31,32)
InChIKeyQZULARCNEVYLSX-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.95
Rot. Bonds6

About 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid

4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 70845751) has the molecular formula C21H18F3N5O4S and a molecular weight of 493.47 g/mol. Its IUPAC name is 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid
PubChem CID70845751
Molecular FormulaC21H18F3N5O4S
Molecular Weight493.47 g/mol
Exact Mass493.10
IUPAC Name4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O4S/c22-21(23,24)14-10-12(18(31)32)2-3-15(14)27-17(30)16-11-34-20(28-16)29-8-4-13(5-9-29)33-19-25-6-1-7-26-19/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,27,30)(H,31,32)
InChIKeyQZULARCNEVYLSX-UHFFFAOYSA-N
XLogP3.95
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid (CID 70845751) is 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is QZULARCNEVYLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4S/c22-21(23,24)14-10-12(18(31)32)2-3-15(14)27-17(30)16-11-34-20(28-16)29-8-4-13(5-9-29)33-19-25-6-1-7-26-19/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,27,30)(H,31,32).
What are the key properties of 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid?
4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 493.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 70845751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).