ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate

C29H25F3N4O6 — CID 18697754

IUPACethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C29H25F3N4O6/c1-3-41-27(38)25-24(34-35-36(25)16-18-9-12-21(40-2)13-10-18)26(37)22-14-11-20(29(30,31)32)15-23(22)33-28(39)42-17-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,33,39)
InChIKeyVOFXTUIVQWNQPG-UHFFFAOYSA-N
MW582.54 g/mol
LogP5.51
Rot. Bonds10

About ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate

ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate (PubChem CID 18697754) has the molecular formula C29H25F3N4O6 and a molecular weight of 582.54 g/mol. Its IUPAC name is ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate
PubChem CID18697754
Molecular FormulaC29H25F3N4O6
Molecular Weight582.54 g/mol
Exact Mass582.17
IUPAC Nameethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C29H25F3N4O6/c1-3-41-27(38)25-24(34-35-36(25)16-18-9-12-21(40-2)13-10-18)26(37)22-14-11-20(29(30,31)32)15-23(22)33-28(39)42-17-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,33,39)
InChIKeyVOFXTUIVQWNQPG-UHFFFAOYSA-N
XLogP5.51
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate (CID 18697754) is ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate is CCOC(=O)c1c(C(=O)c2ccc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)nnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate?
The InChIKey is VOFXTUIVQWNQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O6/c1-3-41-27(38)25-24(34-35-36(25)16-18-9-12-21(40-2)13-10-18)26(37)22-14-11-20(29(30,31)32)15-23(22)33-28(39)42-17-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,33,39).
What are the key properties of ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate?
ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate has a molecular weight of 582.54 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate is sourced from PubChem (CID 18697754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).