2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid

C18H18F3N3O4 — CID 126792181

IUPAC2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1CCOCC1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)15-5-8-24(22-15)14-3-1-12(2-4-14)17(27)23(11-16(25)26)13-6-9-28-10-7-13/h1-5,8,13H,6-7,9-11H2,(H,25,26)
InChIKeyLNGFCNPXNKEYPC-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.60
Rot. Bonds5

About 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid

2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid (PubChem CID 126792181) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid
PubChem CID126792181
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1CCOCC1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)15-5-8-24(22-15)14-3-1-12(2-4-14)17(27)23(11-16(25)26)13-6-9-28-10-7-13/h1-5,8,13H,6-7,9-11H2,(H,25,26)
InChIKeyLNGFCNPXNKEYPC-UHFFFAOYSA-N
XLogP2.60
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid (CID 126792181) is 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid is O=C(O)CN(C(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1CCOCC1.
What is the InChIKey of 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid?
The InChIKey is LNGFCNPXNKEYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c19-18(20,21)15-5-8-24(22-15)14-3-1-12(2-4-14)17(27)23(11-16(25)26)13-6-9-28-10-7-13/h1-5,8,13H,6-7,9-11H2,(H,25,26).
What are the key properties of 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid?
2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid has a molecular weight of 397.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 126792181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).