2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C16H17F3N4O4 — CID 156565343

IUPAC2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cc(-n2ccnc2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O4/c1-15(2,3)27-14(26)23(8-13(24)25)10-6-11(16(17,18)19)21-12(7-10)22-5-4-20-9-22/h4-7,9H,8H2,1-3H3,(H,24,25)
InChIKeyMEJXPPAYEWQHFB-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.11
Rot. Bonds4

About 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 156565343) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID156565343
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cc(-n2ccnc2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O4/c1-15(2,3)27-14(26)23(8-13(24)25)10-6-11(16(17,18)19)21-12(7-10)22-5-4-20-9-22/h4-7,9H,8H2,1-3H3,(H,24,25)
InChIKeyMEJXPPAYEWQHFB-UHFFFAOYSA-N
XLogP3.11
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 156565343) is 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cc(-n2ccnc2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is MEJXPPAYEWQHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-15(2,3)27-14(26)23(8-13(24)25)10-6-11(16(17,18)19)21-12(7-10)22-5-4-20-9-22/h4-7,9H,8H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 386.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 156565343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).