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

C76H77Cl4F12N13O15 — CID 159857065

IUPAC1-[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
SMILESCC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1.COc1ccc(Cn2nnc(C(=O)O)c2OC2CCN(c3cc(OC(F)(F)F)ccc3Cl)CC2)cc1.O=C(O)c1[nH]nnc1OC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C25H26ClF3N4O5.C23H22ClF3N4O5.C15H14ClF3N4O4.C13H15ClF3NO/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-17(35-2)7-5-16)37-18-10-12-32(13-11-18)21-14-19(8-9-20(21)26)38-25(27,28)29;1-34-15-4-2-14(3-5-15)13-31-21(20(22(32)33)28-29-31)35-16-8-10-30(11-9-16)19-12-17(6-7-18(19)24)36-23(25,26)27;16-10-2-1-9(27-15(17,18)19)7-11(10)23-5-3-8(4-6-23)26-13-12(14(24)25)20-22-21-13;1-9-4-6-18(7-5-9)12-8-10(2-3-11(12)14)19-13(15,16)17/h4-9,14,18H,3,10-13,15H2,1-2H3;2-7,12,16H,8-11,13H2,1H3,(H,32,33);1-2,7-8H,3-6H2,(H,24,25)(H,20,21,22);2-3,8-9H,4-7H2,1H3
InChIKeyNQQWJJMYLZIWAR-UHFFFAOYSA-N
MW1782.32 g/mol
LogP17.32
Rot. Bonds24

About 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

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 (PubChem CID 159857065) has the molecular formula C76H77Cl4F12N13O15 and a molecular weight of 1782.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159857065
Molecular FormulaC76H77Cl4F12N13O15
Molecular Weight1782.32 g/mol
Exact Mass1779.42
IUPAC Name1-[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
SMILESCC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1.COc1ccc(Cn2nnc(C(=O)O)c2OC2CCN(c3cc(OC(F)(F)F)ccc3Cl)CC2)cc1.O=C(O)c1[nH]nnc1OC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C25H26ClF3N4O5.C23H22ClF3N4O5.C15H14ClF3N4O4.C13H15ClF3NO/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-17(35-2)7-5-16)37-18-10-12-32(13-11-18)21-14-19(8-9-20(21)26)38-25(27,28)29;1-34-15-4-2-14(3-5-15)13-31-21(20(22(32)33)28-29-31)35-16-8-10-30(11-9-16)19-12-17(6-7-18(19)24)36-23(25,26)27;16-10-2-1-9(27-15(17,18)19)7-11(10)23-5-3-8(4-6-23)26-13-12(14(24)25)20-22-21-13;1-9-4-6-18(7-5-9)12-8-10(2-3-11(12)14)19-13(15,16)17/h4-9,14,18H,3,10-13,15H2,1-2H3;2-7,12,16H,8-11,13H2,1H3,(H,32,33);1-2,7-8H,3-6H2,(H,24,25)(H,20,21,22);2-3,8-9H,4-7H2,1H3
InChIKeyNQQWJJMYLZIWAR-UHFFFAOYSA-N
XLogP17.32
TPSA299.92 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.32
LogP ≤ 517.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze 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 with MolForge

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Related Compounds

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
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
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721
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
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 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
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
(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
5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422319
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250337

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1.COc1ccc(Cn2nnc(C(=O)O)c2OC2CCN(c3cc(OC(F)(F)F)ccc3Cl)CC2)cc1.O=C(O)c1[nH]nnc1OC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 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?
The InChIKey is NQQWJJMYLZIWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O5.C23H22ClF3N4O5.C15H14ClF3N4O4.C13H15ClF3NO/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-17(35-2)7-5-16)37-18-10-12-32(13-11-18)21-14-19(8-9-20(21)26)38-25(27,28)29;1-34-15-4-2-14(3-5-15)13-31-21(20(22(32)33)28-29-31)35-16-8-10-30(11-9-16)19-12-17(6-7-18(19)24)36-23(25,26)27;16-10-2-1-9(27-15(17,18)19)7-11(10)23-5-3-8(4-6-23)26-13-12(14(24)25)20-22-21-13;1-9-4-6-18(7-5-9)12-8-10(2-3-11(12)14)19-13(15,16)17/h4-9,14,18H,3,10-13,15H2,1-2H3;2-7,12,16H,8-11,13H2,1H3,(H,32,33);1-2,7-8H,3-6H2,(H,24,25)(H,20,21,22);2-3,8-9H,4-7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1782.32 g/mol, XLogP of 17.32, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159857065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).