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

C22H20F3N5O4S — CID 70956741

IUPACmethyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O4S/c1-33-19(32)13-3-4-16(15(11-13)22(23,24)25)28-18(31)17-12-35-21(29-17)30-9-5-14(6-10-30)34-20-26-7-2-8-27-20/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,28,31)
InChIKeyPZZLUSCLFAEYQW-UHFFFAOYSA-N
MW507.49 g/mol
LogP4.04
Rot. Bonds6

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

methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate (PubChem CID 70956741) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate
PubChem CID70956741
Molecular FormulaC22H20F3N5O4S
Molecular Weight507.49 g/mol
Exact Mass507.12
IUPAC Namemethyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O4S/c1-33-19(32)13-3-4-16(15(11-13)22(23,24)25)28-18(31)17-12-35-21(29-17)30-9-5-14(6-10-30)34-20-26-7-2-8-27-20/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,28,31)
InChIKeyPZZLUSCLFAEYQW-UHFFFAOYSA-N
XLogP4.04
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate (CID 70956741) is methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate?
The InChIKey is PZZLUSCLFAEYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-33-19(32)13-3-4-16(15(11-13)22(23,24)25)28-18(31)17-12-35-21(29-17)30-9-5-14(6-10-30)34-20-26-7-2-8-27-20/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,28,31).
What are the key properties of methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate?
methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate has a molecular weight of 507.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 70956741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).