ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate

C25H26F3N3O5 — CID 155422689

IUPACethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C25H26F3N3O5/c1-3-34-24(32)22-23(31(30-29-22)15-16-4-9-19(33-2)10-5-16)35-21-13-8-18(14-21)17-6-11-20(12-7-17)36-25(26,27)28/h4-7,9-12,18,21H,3,8,13-15H2,1-2H3
InChIKeyNHMHLUUPIMVYKM-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.13
Rot. Bonds9

About ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate (PubChem CID 155422689) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
PubChem CID155422689
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C25H26F3N3O5/c1-3-34-24(32)22-23(31(30-29-22)15-16-4-9-19(33-2)10-5-16)35-21-13-8-18(14-21)17-6-11-20(12-7-17)36-25(26,27)28/h4-7,9-12,18,21H,3,8,13-15H2,1-2H3
InChIKeyNHMHLUUPIMVYKM-UHFFFAOYSA-N
XLogP5.13
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.13
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-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate (CID 155422689) is ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate?
The InChIKey is NHMHLUUPIMVYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-3-34-24(32)22-23(31(30-29-22)15-16-4-9-19(33-2)10-5-16)35-21-13-8-18(14-21)17-6-11-20(12-7-17)36-25(26,27)28/h4-7,9-12,18,21H,3,8,13-15H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 5.13, 9 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-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate is sourced from PubChem (CID 155422689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).