2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid

C22H23F3N2O4 — CID 45138482

IUPAC2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)C1CC1
InChIInChI=1S/C22H23F3N2O4/c1-3-27(21(30)14-4-5-14)12-15-10-16(22(23,24)25)6-7-17(15)18-8-13(9-19(28)29)11-26-20(18)31-2/h6-8,10-11,14H,3-5,9,12H2,1-2H3,(H,28,29)
InChIKeyICYCXPQSYZGVFO-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.16
Rot. Bonds8

About 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid

2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid (PubChem CID 45138482) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
PubChem CID45138482
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)C1CC1
InChIInChI=1S/C22H23F3N2O4/c1-3-27(21(30)14-4-5-14)12-15-10-16(22(23,24)25)6-7-17(15)18-8-13(9-19(28)29)11-26-20(18)31-2/h6-8,10-11,14H,3-5,9,12H2,1-2H3,(H,28,29)
InChIKeyICYCXPQSYZGVFO-UHFFFAOYSA-N
XLogP4.16
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid (CID 45138482) is 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)C1CC1.
What is the InChIKey of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid?
The InChIKey is ICYCXPQSYZGVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-3-27(21(30)14-4-5-14)12-15-10-16(22(23,24)25)6-7-17(15)18-8-13(9-19(28)29)11-26-20(18)31-2/h6-8,10-11,14H,3-5,9,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid?
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid has a molecular weight of 436.43 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).