methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine

C23H24F3N5O4S — CID 161181169

IUPACmethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine
SMILESCOC(=O)c1ccc(NC(=O)c2csc(C)n2)c(C(F)(F)F)c1.c1cnc(OC2CCNCC2)nc1
InChIInChI=1S/C14H11F3N2O3S.C9H13N3O/c1-7-18-11(6-23-7)12(20)19-10-4-3-8(13(21)22-2)5-9(10)14(15,16)17;1-4-11-9(12-5-1)13-8-2-6-10-7-3-8/h3-6H,1-2H3,(H,19,20);1,4-5,8,10H,2-3,6-7H2
InChIKeyUSLXWKTVOUMFOH-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.12
Rot. Bonds5

About methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine

methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine (PubChem CID 161181169) has the molecular formula C23H24F3N5O4S and a molecular weight of 523.54 g/mol. Its IUPAC name is methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine
PubChem CID161181169
Molecular FormulaC23H24F3N5O4S
Molecular Weight523.54 g/mol
Exact Mass523.15
IUPAC Namemethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine
SMILESCOC(=O)c1ccc(NC(=O)c2csc(C)n2)c(C(F)(F)F)c1.c1cnc(OC2CCNCC2)nc1
InChIInChI=1S/C14H11F3N2O3S.C9H13N3O/c1-7-18-11(6-23-7)12(20)19-10-4-3-8(13(21)22-2)5-9(10)14(15,16)17;1-4-11-9(12-5-1)13-8-2-6-10-7-3-8/h3-6H,1-2H3,(H,19,20);1,4-5,8,10H,2-3,6-7H2
InChIKeyUSLXWKTVOUMFOH-UHFFFAOYSA-N
XLogP4.12
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine?
The IUPAC name of methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine (CID 161181169) is methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine.
What is the SMILES notation for methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine?
The canonical SMILES for methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine is COC(=O)c1ccc(NC(=O)c2csc(C)n2)c(C(F)(F)F)c1.c1cnc(OC2CCNCC2)nc1.
What is the InChIKey of methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine?
The InChIKey is USLXWKTVOUMFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S.C9H13N3O/c1-7-18-11(6-23-7)12(20)19-10-4-3-8(13(21)22-2)5-9(10)14(15,16)17;1-4-11-9(12-5-1)13-8-2-6-10-7-3-8/h3-6H,1-2H3,(H,19,20);1,4-5,8,10H,2-3,6-7H2.
What are the key properties of methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine?
methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine has a molecular weight of 523.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-3-(trifluoromethyl)benzoate;2-piperidin-4-yloxypyrimidine is sourced from PubChem (CID 161181169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).