ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate

C27H30F3N3O5 — CID 155422748

IUPACethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OCC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H30F3N3O5/c1-3-36-26(34)24-25(33(32-31-24)16-18-6-12-22(35-2)13-7-18)37-17-19-4-8-20(9-5-19)21-10-14-23(15-11-21)38-27(28,29)30/h6-7,10-15,19-20H,3-5,8-9,16-17H2,1-2H3
InChIKeyKXMCWZXFZMMWRK-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.76
Rot. Bonds10

About ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate (PubChem CID 155422748) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
PubChem CID155422748
Molecular FormulaC27H30F3N3O5
Molecular Weight533.55 g/mol
Exact Mass533.21
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OCC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H30F3N3O5/c1-3-36-26(34)24-25(33(32-31-24)16-18-6-12-22(35-2)13-7-18)37-17-19-4-8-20(9-5-19)21-10-14-23(15-11-21)38-27(28,29)30/h6-7,10-15,19-20H,3-5,8-9,16-17H2,1-2H3
InChIKeyKXMCWZXFZMMWRK-UHFFFAOYSA-N
XLogP5.76
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate (CID 155422748) is ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OCC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate?
The InChIKey is KXMCWZXFZMMWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c1-3-36-26(34)24-25(33(32-31-24)16-18-6-12-22(35-2)13-7-18)37-17-19-4-8-20(9-5-19)21-10-14-23(15-11-21)38-27(28,29)30/h6-7,10-15,19-20H,3-5,8-9,16-17H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate has a molecular weight of 533.55 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate is sourced from PubChem (CID 155422748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).