ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate

C25H27F3N4O4 — CID 68638684

IUPACethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2CN(CC)C(=O)Cn2cncn2)c(OC)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N4O4/c1-4-31(23(33)14-32-16-29-15-30-32)13-17-8-6-7-9-19(17)20-10-18(11-24(34)36-5-2)21(25(26,27)28)12-22(20)35-3/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3
InChIKeyVHDPDCJVZNVEGC-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.13
Rot. Bonds10

About ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate

ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate (PubChem CID 68638684) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate
PubChem CID68638684
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Nameethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2CN(CC)C(=O)Cn2cncn2)c(OC)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N4O4/c1-4-31(23(33)14-32-16-29-15-30-32)13-17-8-6-7-9-19(17)20-10-18(11-24(34)36-5-2)21(25(26,27)28)12-22(20)35-3/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3
InChIKeyVHDPDCJVZNVEGC-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-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate (CID 68638684) is ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(-c2ccccc2CN(CC)C(=O)Cn2cncn2)c(OC)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is VHDPDCJVZNVEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-4-31(23(33)14-32-16-29-15-30-32)13-17-8-6-7-9-19(17)20-10-18(11-24(34)36-5-2)21(25(26,27)28)12-22(20)35-3/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3.
What are the key properties of ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]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-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 68638684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).