2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid

C15H18F3N3O4 — CID 2815617

IUPAC2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H18F3N3O4/c16-15(17,18)11-2-3-12(19-8-11)20-4-1-5-21(7-6-20)13(22)9-25-10-14(23)24/h2-3,8H,1,4-7,9-10H2,(H,23,24)
InChIKeyIKMXAPHHLYJKKD-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.24
Rot. Bonds5

About 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid

2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid (PubChem CID 2815617) has the molecular formula C15H18F3N3O4 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid
PubChem CID2815617
Molecular FormulaC15H18F3N3O4
Molecular Weight361.32 g/mol
Exact Mass361.12
IUPAC Name2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H18F3N3O4/c16-15(17,18)11-2-3-12(19-8-11)20-4-1-5-21(7-6-20)13(22)9-25-10-14(23)24/h2-3,8H,1,4-7,9-10H2,(H,23,24)
InChIKeyIKMXAPHHLYJKKD-UHFFFAOYSA-N
XLogP1.24
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid (CID 2815617) is 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid is O=C(O)COCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid?
The InChIKey is IKMXAPHHLYJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4/c16-15(17,18)11-2-3-12(19-8-11)20-4-1-5-21(7-6-20)13(22)9-25-10-14(23)24/h2-3,8H,1,4-7,9-10H2,(H,23,24).
What are the key properties of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid?
2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid has a molecular weight of 361.32 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 2815617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).