ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

C25H27F3N4O4 — CID 66606898

IUPACethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)Cn2cncn2)c1
InChIInChI=1S/C25H27F3N4O4/c1-4-31(23(33)14-32-16-29-15-30-32)13-18-12-19(25(26,27)28)7-8-20(18)21-10-17(6-9-22(21)35-3)11-24(34)36-5-2/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3
InChIKeyWOLYWSMFUMRJEG-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.13
Rot. Bonds10

About ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 66606898) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID66606898
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Nameethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)Cn2cncn2)c1
InChIInChI=1S/C25H27F3N4O4/c1-4-31(23(33)14-32-16-29-15-30-32)13-18-12-19(25(26,27)28)7-8-20(18)21-10-17(6-9-22(21)35-3)11-24(34)36-5-2/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3
InChIKeyWOLYWSMFUMRJEG-UHFFFAOYSA-N
XLogP4.13
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 66606898) is ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)Cn2cncn2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is WOLYWSMFUMRJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-4-31(23(33)14-32-16-29-15-30-32)13-18-12-19(25(26,27)28)7-8-20(18)21-10-17(6-9-22(21)35-3)11-24(34)36-5-2/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 504.51 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 66606898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).