5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate

C59H42Cl3F9N8O10 — CID 158996825

IUPAC5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.O=C(O)c1ccc(C2=CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.O=C(O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1
InChIInChI=1S/C21H16ClF3N2O3.C20H14ClF3N2O3.C18H12ClF3N4O4/c1-29-20(28)13-5-6-14(16(22)11-13)12-7-9-27(10-8-12)19-18-15(21(23,24)25)3-2-4-17(18)30-26-19;21-15-10-12(19(27)28)4-5-13(15)11-6-8-26(9-7-11)18-17-14(20(22,23)24)2-1-3-16(17)29-25-18;19-11-6-9(17(28)29)7-23-15(11)26-5-4-25(8-13(26)27)16-14-10(18(20,21)22)2-1-3-12(14)30-24-16/h2-7,11H,8-10H2,1H3;1-6,10H,7-9H2,(H,27,28);1-3,6-7H,4-5,8H2,(H,28,29)
InChIKeyJQVMTKLGDCDSGX-UHFFFAOYSA-N
MW1300.37 g/mol
LogP14.52
Rot. Bonds9

About 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate

5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate (PubChem CID 158996825) has the molecular formula C59H42Cl3F9N8O10 and a molecular weight of 1300.37 g/mol. Its IUPAC name is 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate.

Molecular Properties

Compound Name5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate
PubChem CID158996825
Molecular FormulaC59H42Cl3F9N8O10
Molecular Weight1300.37 g/mol
Exact Mass1298.19
IUPAC Name5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.O=C(O)c1ccc(C2=CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.O=C(O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1
InChIInChI=1S/C21H16ClF3N2O3.C20H14ClF3N2O3.C18H12ClF3N4O4/c1-29-20(28)13-5-6-14(16(22)11-13)12-7-9-27(10-8-12)19-18-15(21(23,24)25)3-2-4-17(18)30-26-19;21-15-10-12(19(27)28)4-5-13(15)11-6-8-26(9-7-11)18-17-14(20(22,23)24)2-1-3-16(17)29-25-18;19-11-6-9(17(28)29)7-23-15(11)26-5-4-25(8-13(26)27)16-14-10(18(20,21)22)2-1-3-12(14)30-24-16/h2-7,11H,8-10H2,1H3;1-6,10H,7-9H2,(H,27,28);1-3,6-7H,4-5,8H2,(H,28,29)
InChIKeyJQVMTKLGDCDSGX-UHFFFAOYSA-N
XLogP14.52
TPSA221.91 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.37
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate with MolForge

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Related Compounds

Ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 148877185
5-Chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 148913848
Methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 155775664
5-chloro-N-methyl-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxamide;5-chloro-6-[(3R)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 157163997
3-[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-1,2-benzoxazole;5-chloro-6-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]pyridine-3-carboxylate
CID 158578767

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate?
The IUPAC name of 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate (CID 158996825) is 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate.
What is the SMILES notation for 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate?
The canonical SMILES for 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate is COC(=O)c1ccc(C2=CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.O=C(O)c1ccc(C2=CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.O=C(O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate?
The InChIKey is JQVMTKLGDCDSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O3.C20H14ClF3N2O3.C18H12ClF3N4O4/c1-29-20(28)13-5-6-14(16(22)11-13)12-7-9-27(10-8-12)19-18-15(21(23,24)25)3-2-4-17(18)30-26-19;21-15-10-12(19(27)28)4-5-13(15)11-6-8-26(9-7-11)18-17-14(20(22,23)24)2-1-3-16(17)29-25-18;19-11-6-9(17(28)29)7-23-15(11)26-5-4-25(8-13(26)27)16-14-10(18(20,21)22)2-1-3-12(14)30-24-16/h2-7,11H,8-10H2,1H3;1-6,10H,7-9H2,(H,27,28);1-3,6-7H,4-5,8H2,(H,28,29).
What are the key properties of 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate?
5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate has a molecular weight of 1300.37 g/mol, XLogP of 14.52, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid;methyl 3-chloro-4-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate is sourced from PubChem (CID 158996825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).