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

C28H28F3N3O3 — CID 70902045

IUPACethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(CCc2ccccn2)C(=O)C2CC2)c1
InChIInChI=1S/C28H28F3N3O3/c1-2-37-26(35)14-19-13-21(17-32-16-19)25-9-8-23(28(29,30)31)15-22(25)18-34(27(36)20-6-7-20)12-10-24-5-3-4-11-33-24/h3-5,8-9,11,13,15-17,20H,2,6-7,10,12,14,18H2,1H3
InChIKeyUZCOVROZELYJSK-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.25
Rot. Bonds10

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

ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate (PubChem CID 70902045) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
PubChem CID70902045
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Nameethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(CCc2ccccn2)C(=O)C2CC2)c1
InChIInChI=1S/C28H28F3N3O3/c1-2-37-26(35)14-19-13-21(17-32-16-19)25-9-8-23(28(29,30)31)15-22(25)18-34(27(36)20-6-7-20)12-10-24-5-3-4-11-33-24/h3-5,8-9,11,13,15-17,20H,2,6-7,10,12,14,18H2,1H3
InChIKeyUZCOVROZELYJSK-UHFFFAOYSA-N
XLogP5.25
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.25
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-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate (CID 70902045) is ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate is CCOC(=O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(CCc2ccccn2)C(=O)C2CC2)c1.
What is the InChIKey of ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The InChIKey is UZCOVROZELYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-2-37-26(35)14-19-13-21(17-32-16-19)25-9-8-23(28(29,30)31)15-22(25)18-34(27(36)20-6-7-20)12-10-24-5-3-4-11-33-24/h3-5,8-9,11,13,15-17,20H,2,6-7,10,12,14,18H2,1H3.
What are the key properties of ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate has a molecular weight of 511.54 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 70902045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).