2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

C21H21F3N2O3 — CID 45138480

IUPAC2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)C1CC1
InChIInChI=1S/C21H21F3N2O3/c1-2-26(20(29)14-3-4-14)12-16-9-17(21(22,23)24)5-6-18(16)15-7-13(8-19(27)28)10-25-11-15/h5-7,9-11,14H,2-4,8,12H2,1H3,(H,27,28)
InChIKeyYIIDSHPRTCOKPR-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.15
Rot. Bonds7

About 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 45138480) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID45138480
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)C1CC1
InChIInChI=1S/C21H21F3N2O3/c1-2-26(20(29)14-3-4-14)12-16-9-17(21(22,23)24)5-6-18(16)15-7-13(8-19(27)28)10-25-11-15/h5-7,9-11,14H,2-4,8,12H2,1H3,(H,27,28)
InChIKeyYIIDSHPRTCOKPR-UHFFFAOYSA-N
XLogP4.15
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-((E)-1-Propenyl)-3-pyridyl)phenyl]propanoic acid
CID 15434168
2-[4-(5-Vinyl-pyridin-3-yl)-phenyl]-propionic acid
CID 44336366
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-[6-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid
CID 118715124
US10172814, Example 41
CID 121416990
US10172814, Example 156
CID 121417121
US10172814, Example 32
CID 121417164
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
2-(3-Fluoro-4-pyridin-4-ylphenyl)propanoic acid
CID 11701512
2-(3-Fluoro-4-pyridin-3-ylphenyl)propanoic acid
CID 151301627

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 45138480) is 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)C1CC1.
What is the InChIKey of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is YIIDSHPRTCOKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-2-26(20(29)14-3-4-14)12-16-9-17(21(22,23)24)5-6-18(16)15-7-13(8-19(27)28)10-25-11-15/h5-7,9-11,14H,2-4,8,12H2,1H3,(H,27,28).
What are the key properties of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 406.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).