2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

C26H18F3N3O6 — CID 118982270

IUPAC2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)CO3
InChIInChI=1S/C26H18F3N3O6/c27-26(28,29)19-9-8-15(10-30-19)13-4-6-14(7-5-13)17-12-38-18-3-1-2-16-22(18)32(17)25(37)21(23(16)35)24(36)31-11-20(33)34/h1-10,17,35H,11-12H2,(H,31,36)(H,33,34)
InChIKeyYPRYYXQVGVUYFH-UHFFFAOYSA-N
MW525.44 g/mol
LogP3.58
Rot. Bonds5

About 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 118982270) has the molecular formula C26H18F3N3O6 and a molecular weight of 525.44 g/mol. Its IUPAC name is 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
PubChem CID118982270
Molecular FormulaC26H18F3N3O6
Molecular Weight525.44 g/mol
Exact Mass525.11
IUPAC Name2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)CO3
InChIInChI=1S/C26H18F3N3O6/c27-26(28,29)19-9-8-15(10-30-19)13-4-6-14(7-5-13)17-12-38-18-3-1-2-16-22(18)32(17)25(37)21(23(16)35)24(36)31-11-20(33)34/h1-10,17,35H,11-12H2,(H,31,36)(H,33,34)
InChIKeyYPRYYXQVGVUYFH-UHFFFAOYSA-N
XLogP3.58
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (CID 118982270) is 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)CO3.
What is the InChIKey of 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The InChIKey is YPRYYXQVGVUYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O6/c27-26(28,29)19-9-8-15(10-30-19)13-4-6-14(7-5-13)17-12-38-18-3-1-2-16-22(18)32(17)25(37)21(23(16)35)24(36)31-11-20(33)34/h1-10,17,35H,11-12H2,(H,31,36)(H,33,34).
What are the key properties of 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 525.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 118982270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).