2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid

C22H23F3N2O3 — CID 70902048

IUPAC2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccn1)C(=O)C1CCC1
InChIInChI=1S/C22H23F3N2O3/c1-2-27(21(30)15-4-3-5-15)13-16-12-17(22(23,24)25)6-7-18(16)19-10-14(8-9-26-19)11-20(28)29/h6-10,12,15H,2-5,11,13H2,1H3,(H,28,29)
InChIKeyLIIPSNFMEKJKEA-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.54
Rot. Bonds7

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

2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid (PubChem CID 70902048) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
PubChem CID70902048
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccn1)C(=O)C1CCC1
InChIInChI=1S/C22H23F3N2O3/c1-2-27(21(30)15-4-3-5-15)13-16-12-17(22(23,24)25)6-7-18(16)19-10-14(8-9-26-19)11-20(28)29/h6-10,12,15H,2-5,11,13H2,1H3,(H,28,29)
InChIKeyLIIPSNFMEKJKEA-UHFFFAOYSA-N
XLogP4.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid (CID 70902048) is 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccn1)C(=O)C1CCC1.
What is the InChIKey of 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid?
The InChIKey is LIIPSNFMEKJKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-2-27(21(30)15-4-3-5-15)13-16-12-17(22(23,24)25)6-7-18(16)19-10-14(8-9-26-19)11-20(28)29/h6-10,12,15H,2-5,11,13H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid?
2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid has a molecular weight of 420.43 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid is sourced from PubChem (CID 70902048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).