ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate

C26H26F3N3O3 — CID 67212684

IUPACethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)Cc2ccccn2)c1
InChIInChI=1S/C26H26F3N3O3/c1-3-32(24(33)14-22-7-5-6-10-31-22)17-20-13-21(26(27,28)29)8-9-23(20)19-11-18(15-30-16-19)12-25(34)35-4-2/h5-11,13,15-16H,3-4,12,14,17H2,1-2H3
InChIKeyOLXHCMMSAVMJMO-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.86
Rot. Bonds9

About ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate

ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate (PubChem CID 67212684) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
PubChem CID67212684
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Nameethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)Cc2ccccn2)c1
InChIInChI=1S/C26H26F3N3O3/c1-3-32(24(33)14-22-7-5-6-10-31-22)17-20-13-21(26(27,28)29)8-9-23(20)19-11-18(15-30-16-19)12-25(34)35-4-2/h5-11,13,15-16H,3-4,12,14,17H2,1-2H3
InChIKeyOLXHCMMSAVMJMO-UHFFFAOYSA-N
XLogP4.86
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate (CID 67212684) is ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate is CCOC(=O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)Cc2ccccn2)c1.
What is the InChIKey of ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The InChIKey is OLXHCMMSAVMJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-3-32(24(33)14-22-7-5-6-10-31-22)17-20-13-21(26(27,28)29)8-9-23(20)19-11-18(15-30-16-19)12-25(34)35-4-2/h5-11,13,15-16H,3-4,12,14,17H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate has a molecular weight of 485.51 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 67212684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).