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

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

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Related Compounds

1-[4-Phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine-1-yl]-2-(2-pyridinyl)ethanone
CID 10840066
(1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
CID 23631278
(1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
CID 23631279
2-[4-[(4-Methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71461771
trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 91800546
2-[4-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]acetic acid
CID 118715122
2-[6-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-4-yl]acetic acid
CID 118715123
2-[6-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid
CID 118715124
Ethyl 1-(2-pyridinylmethyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 42293136
sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231579
2-[4-[[(4-Tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
CID 57393664
2-[4-[(5-Fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71454634

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).