1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid

C78H86Cl10F3IN14O14 — CID 157445393

IUPAC1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1[nH]nnc1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.Clc1ccc(I)cc1Cl.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.OC1CCNCC1
InChIInChI=1S/C24H26Cl2N4O4.C16H18Cl2N4O3.C14H14Cl2N4O3.C11H13Cl2NO.C6H3Cl2I.C5H11NO.C2HF3O2/c1-3-33-24(31)22-23(30(28-27-22)15-16-4-7-18(32-2)8-5-16)34-19-10-12-29(13-11-19)17-6-9-20(25)21(26)14-17;1-2-24-16(23)14-15(20-21-19-14)25-11-5-7-22(8-6-11)10-3-4-12(17)13(18)9-10;15-10-2-1-8(7-11(10)16)20-5-3-9(4-6-20)23-13-12(14(21)22)17-19-18-13;12-10-2-1-8(7-11(10)13)14-5-3-9(15)4-6-14;7-5-2-1-4(9)3-6(5)8;7-5-1-3-6-4-2-5;3-2(4,5)1(6)7/h4-9,14,19H,3,10-13,15H2,1-2H3;3-4,9,11H,2,5-8H2,1H3,(H,19,20,21);1-2,7,9H,3-6H2,(H,21,22)(H,17,18,19);1-2,7,9,15H,3-6H2;1-3H;5-7H,1-4H2;(H,6,7)
InChIKeySFGVVYTUGWUXNU-UHFFFAOYSA-N
MW1982.06 g/mol
LogP17.98
Rot. Bonds18

About 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid

1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 157445393) has the molecular formula C78H86Cl10F3IN14O14 and a molecular weight of 1982.06 g/mol. Its IUPAC name is 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid
PubChem CID157445393
Molecular FormulaC78H86Cl10F3IN14O14
Molecular Weight1982.06 g/mol
Exact Mass1976.23
IUPAC Name1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1[nH]nnc1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.Clc1ccc(I)cc1Cl.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.OC1CCNCC1
InChIInChI=1S/C24H26Cl2N4O4.C16H18Cl2N4O3.C14H14Cl2N4O3.C11H13Cl2NO.C6H3Cl2I.C5H11NO.C2HF3O2/c1-3-33-24(31)22-23(30(28-27-22)15-16-4-7-18(32-2)8-5-16)34-19-10-12-29(13-11-19)17-6-9-20(25)21(26)14-17;1-2-24-16(23)14-15(20-21-19-14)25-11-5-7-22(8-6-11)10-3-4-12(17)13(18)9-10;15-10-2-1-8(7-11(10)16)20-5-3-9(4-6-20)23-13-12(14(21)22)17-19-18-13;12-10-2-1-8(7-11(10)13)14-5-3-9(15)4-6-14;7-5-2-1-4(9)3-6(5)8;7-5-1-3-6-4-2-5;3-2(4,5)1(6)7/h4-9,14,19H,3,10-13,15H2,1-2H3;3-4,9,11H,2,5-8H2,1H3,(H,19,20,21);1-2,7,9H,3-6H2,(H,21,22)(H,17,18,19);1-2,7,9,15H,3-6H2;1-3H;5-7H,1-4H2;(H,6,7)
InChIKeySFGVVYTUGWUXNU-UHFFFAOYSA-N
XLogP17.98
TPSA343.42 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001982.06
LogP ≤ 517.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721
1-[2-chloro-5-(trifluoromethoxy)phenyl]-4-methylpiperidine;5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 159857065
(3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate
CID 160979126
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylic acid;4-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 160623008
4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 162232303
2,5-dichlorophenol;5-(2,5-dichlorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(2,5-dichlorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(2,5-dichlorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 159542284
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422319
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid
CID 161158441
3,4-difluorophenol;5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 160888205
1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 161440493
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid (CID 157445393) is 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid is CCOC(=O)c1[nH]nnc1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.Clc1ccc(I)cc1Cl.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.OC1CCNCC1.
What is the InChIKey of 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid?
The InChIKey is SFGVVYTUGWUXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4.C16H18Cl2N4O3.C14H14Cl2N4O3.C11H13Cl2NO.C6H3Cl2I.C5H11NO.C2HF3O2/c1-3-33-24(31)22-23(30(28-27-22)15-16-4-7-18(32-2)8-5-16)34-19-10-12-29(13-11-19)17-6-9-20(25)21(26)14-17;1-2-24-16(23)14-15(20-21-19-14)25-11-5-7-22(8-6-11)10-3-4-12(17)13(18)9-10;15-10-2-1-8(7-11(10)16)20-5-3-9(4-6-20)23-13-12(14(21)22)17-19-18-13;12-10-2-1-8(7-11(10)13)14-5-3-9(15)4-6-14;7-5-2-1-4(9)3-6(5)8;7-5-1-3-6-4-2-5;3-2(4,5)1(6)7/h4-9,14,19H,3,10-13,15H2,1-2H3;3-4,9,11H,2,5-8H2,1H3,(H,19,20,21);1-2,7,9H,3-6H2,(H,21,22)(H,17,18,19);1-2,7,9,15H,3-6H2;1-3H;5-7H,1-4H2;(H,6,7).
What are the key properties of 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid?
1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 1982.06 g/mol, XLogP of 17.98, 18 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157445393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).