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

C78H62Cl4F12N12O11 — CID 158578767

IUPAC3-[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
SMILESCCOC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1.COC(=O)c1cnc(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.FC(F)(F)c1cccc2onc(N3CC=C(c4ccccc4Cl)CC3)c12.O=C(O)c1cnc(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1
InChIInChI=1S/C20H16ClF3N4O4.C20H17ClF3N3O3.C19H15ClF3N3O3.C19H14ClF3N2O/c1-2-31-19(30)11-8-13(21)17(25-9-11)28-7-6-27(10-15(28)29)18-16-12(20(22,23)24)4-3-5-14(16)32-26-18;1-29-19(28)12-9-14(21)17(25-10-12)11-5-7-27(8-6-11)18-16-13(20(22,23)24)3-2-4-15(16)30-26-18;20-13-8-11(18(27)28)9-24-16(13)10-4-6-26(7-5-10)17-15-12(19(21,22)23)2-1-3-14(15)29-25-17;20-15-6-2-1-4-13(15)12-8-10-25(11-9-12)18-17-14(19(21,22)23)5-3-7-16(17)26-24-18/h3-5,8-9H,2,6-7,10H2,1H3;2-4,9-11H,5-8H2,1H3;1-3,8-10H,4-7H2,(H,27,28);1-8H,9-11H2
InChIKeyHSZHSQZKCOKACD-UHFFFAOYSA-N
MW1713.21 g/mol
LogP19.76
Rot. Bonds12

About 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

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 (PubChem CID 158578767) has the molecular formula C78H62Cl4F12N12O11 and a molecular weight of 1713.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158578767
Molecular FormulaC78H62Cl4F12N12O11
Molecular Weight1713.21 g/mol
Exact Mass1710.32
IUPAC Name3-[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
SMILESCCOC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1.COC(=O)c1cnc(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.FC(F)(F)c1cccc2onc(N3CC=C(c4ccccc4Cl)CC3)c12.O=C(O)c1cnc(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1
InChIInChI=1S/C20H16ClF3N4O4.C20H17ClF3N3O3.C19H15ClF3N3O3.C19H14ClF3N2O/c1-2-31-19(30)11-8-13(21)17(25-9-11)28-7-6-27(10-15(28)29)18-16-12(20(22,23)24)4-3-5-14(16)32-26-18;1-29-19(28)12-9-14(21)17(25-10-12)11-5-7-27(8-6-11)18-16-13(20(22,23)24)3-2-4-15(16)30-26-18;20-13-8-11(18(27)28)9-24-16(13)10-4-6-26(7-5-10)17-15-12(19(21,22)23)2-1-3-14(15)29-25-17;20-15-6-2-1-4-13(15)12-8-10-25(11-9-12)18-17-14(19(21,22)23)5-3-7-16(17)26-24-18/h3-5,8-9H,2,6-7,10H2,1H3;2-4,9-11H,5-8H2,1H3;1-3,8-10H,4-7H2,(H,27,28);1-8H,9-11H2
InChIKeyHSZHSQZKCOKACD-UHFFFAOYSA-N
XLogP19.76
TPSA265.96 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.21
LogP ≤ 519.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Launch Full Analysis

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
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
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
3-chloro-4-[4-(4-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]benzoic acid;5-chloro-6-[4-(4-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-N,N-dimethylpyridine-3-carboxamide;5-chloro-6-[4-(5-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]pyridine-3-carboxylic acid;5-chloro-3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1,2-benzoxazole
CID 159728272
2-chloro-N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]benzamide;N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-2,6-difluorobenzamide;N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-fluorobenzamide;N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]piperidine-1-carboxamide
CID 160028549
2-chloro-N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]benzamide;N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-2,6-difluorobenzamide;N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-fluorobenzamide;N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-methylbenzamide;N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]piperidine-1-carboxamide
CID 161793997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1.COC(=O)c1cnc(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.FC(F)(F)c1cccc2onc(N3CC=C(c4ccccc4Cl)CC3)c12.O=C(O)c1cnc(C2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is HSZHSQZKCOKACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O4.C20H17ClF3N3O3.C19H15ClF3N3O3.C19H14ClF3N2O/c1-2-31-19(30)11-8-13(21)17(25-9-11)28-7-6-27(10-15(28)29)18-16-12(20(22,23)24)4-3-5-14(16)32-26-18;1-29-19(28)12-9-14(21)17(25-10-12)11-5-7-27(8-6-11)18-16-13(20(22,23)24)3-2-4-15(16)30-26-18;20-13-8-11(18(27)28)9-24-16(13)10-4-6-26(7-5-10)17-15-12(19(21,22)23)2-1-3-14(15)29-25-17;20-15-6-2-1-4-13(15)12-8-10-25(11-9-12)18-17-14(19(21,22)23)5-3-7-16(17)26-24-18/h3-5,8-9H,2,6-7,10H2,1H3;2-4,9-11H,5-8H2,1H3;1-3,8-10H,4-7H2,(H,27,28);1-8H,9-11H2.
What are the key properties of 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?
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 has a molecular weight of 1713.21 g/mol, XLogP of 19.76, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158578767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).