3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid

C71H64Cl4F3N15O7 — CID 159493658

IUPAC3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid
SMILESClc1cc(Cl)cc(N2CCN(c3noc4ccccc34)CC2)c1.Clc1cccnc1N1CCN(c2noc3ccccc23)CC1.Clc1ncccc1N1CCN(c2noc3ccccc23)CC1.O=C(O)Cn1c(=O)n(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c2ccccc21
InChIInChI=1S/C22H19F3N4O4.C17H15Cl2N3O.2C16H15ClN4O/c23-22(24,25)14-4-3-7-17-19(14)20(26-33-17)27-10-8-13(9-11-27)29-16-6-2-1-5-15(16)28(21(29)32)12-18(30)31;18-12-9-13(19)11-14(10-12)21-5-7-22(8-6-21)17-15-3-1-2-4-16(15)23-20-17;17-15-13(5-3-7-18-15)20-8-10-21(11-9-20)16-12-4-1-2-6-14(12)22-19-16;17-13-5-3-7-18-16(13)21-10-8-20(9-11-21)15-12-4-1-2-6-14(12)22-19-15/h1-7,13H,8-12H2,(H,30,31);1-4,9-11H,5-8H2;2*1-7H,8-11H2
InChIKeyLYMUUEVLXKMQSN-UHFFFAOYSA-N
MW1438.20 g/mol
LogP14.76
Rot. Bonds10

About 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid

3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid (PubChem CID 159493658) has the molecular formula C71H64Cl4F3N15O7 and a molecular weight of 1438.20 g/mol. Its IUPAC name is 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid
PubChem CID159493658
Molecular FormulaC71H64Cl4F3N15O7
Molecular Weight1438.20 g/mol
Exact Mass1435.38
IUPAC Name3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid
SMILESClc1cc(Cl)cc(N2CCN(c3noc4ccccc34)CC2)c1.Clc1cccnc1N1CCN(c2noc3ccccc23)CC1.Clc1ncccc1N1CCN(c2noc3ccccc23)CC1.O=C(O)Cn1c(=O)n(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c2ccccc21
InChIInChI=1S/C22H19F3N4O4.C17H15Cl2N3O.2C16H15ClN4O/c23-22(24,25)14-4-3-7-17-19(14)20(26-33-17)27-10-8-13(9-11-27)29-16-6-2-1-5-15(16)28(21(29)32)12-18(30)31;18-12-9-13(19)11-14(10-12)21-5-7-22(8-6-21)17-15-3-1-2-4-16(15)23-20-17;17-15-13(5-3-7-18-15)20-8-10-21(11-9-20)16-12-4-1-2-6-14(12)22-19-16;17-13-5-3-7-18-16(13)21-10-8-20(9-11-21)15-12-4-1-2-6-14(12)22-19-15/h1-7,13H,8-12H2,(H,30,31);1-4,9-11H,5-8H2;2*1-7H,8-11H2
InChIKeyLYMUUEVLXKMQSN-UHFFFAOYSA-N
XLogP14.76
TPSA216.81 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.20
LogP ≤ 514.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid with MolForge

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Related Compounds

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)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole
CID 157387758
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
[5-Chloro-6-[4-(4-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole;5-chloro-6-[8-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxylic acid;3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole
CID 160894235
4-[[2-(4-Chlorophenyl)-6-(2,6-difluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine;[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone;[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-pyridin-3-ylmethanone;3-[1-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole
CID 158094348

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid (CID 159493658) is 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid is Clc1cc(Cl)cc(N2CCN(c3noc4ccccc34)CC2)c1.Clc1cccnc1N1CCN(c2noc3ccccc23)CC1.Clc1ncccc1N1CCN(c2noc3ccccc23)CC1.O=C(O)Cn1c(=O)n(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c2ccccc21.
What is the InChIKey of 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid?
The InChIKey is LYMUUEVLXKMQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4.C17H15Cl2N3O.2C16H15ClN4O/c23-22(24,25)14-4-3-7-17-19(14)20(26-33-17)27-10-8-13(9-11-27)29-16-6-2-1-5-15(16)28(21(29)32)12-18(30)31;18-12-9-13(19)11-14(10-12)21-5-7-22(8-6-21)17-15-3-1-2-4-16(15)23-20-17;17-15-13(5-3-7-18-15)20-8-10-21(11-9-20)16-12-4-1-2-6-14(12)22-19-16;17-13-5-3-7-18-16(13)21-10-8-20(9-11-21)15-12-4-1-2-6-14(12)22-19-15/h1-7,13H,8-12H2,(H,30,31);1-4,9-11H,5-8H2;2*1-7H,8-11H2.
What are the key properties of 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid?
3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid has a molecular weight of 1438.20 g/mol, XLogP of 14.76, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-3-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole;3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1,2-benzoxazole;2-[2-oxo-3-[1-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-4-yl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 159493658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).