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

C22H25F3N2O4 — CID 45138626

IUPAC2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N2O4/c1-5-27(20(30)31-21(2,3)4)13-16-10-17(22(23,24)25)6-7-18(16)15-8-14(9-19(28)29)11-26-12-15/h6-8,10-12H,5,9,13H2,1-4H3,(H,28,29)
InChIKeyUAGYOQZQZUPFAD-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.15
Rot. Bonds6

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

2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 45138626) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID45138626
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N2O4/c1-5-27(20(30)31-21(2,3)4)13-16-10-17(22(23,24)25)6-7-18(16)15-8-14(9-19(28)29)11-26-12-15/h6-8,10-12H,5,9,13H2,1-4H3,(H,28,29)
InChIKeyUAGYOQZQZUPFAD-UHFFFAOYSA-N
XLogP5.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 45138626) is 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is UAGYOQZQZUPFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-5-27(20(30)31-21(2,3)4)13-16-10-17(22(23,24)25)6-7-18(16)15-8-14(9-19(28)29)11-26-12-15/h6-8,10-12H,5,9,13H2,1-4H3,(H,28,29).
What are the key properties of 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 438.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).