2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid

C14H18F3N3O2 — CID 122061711

IUPAC2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C14H18F3N3O2/c1-2-20(8-13(21)22)11-6-10(7-11)19-12-5-9(3-4-18-12)14(15,16)17/h3-5,10-11H,2,6-8H2,1H3,(H,18,19)(H,21,22)
InChIKeyFJYLDLYMJMNMPK-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.45
Rot. Bonds6

About 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122061711) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid
PubChem CID122061711
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C14H18F3N3O2/c1-2-20(8-13(21)22)11-6-10(7-11)19-12-5-9(3-4-18-12)14(15,16)17/h3-5,10-11H,2,6-8H2,1H3,(H,18,19)(H,21,22)
InChIKeyFJYLDLYMJMNMPK-UHFFFAOYSA-N
XLogP2.45
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid (CID 122061711) is 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is FJYLDLYMJMNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-2-20(8-13(21)22)11-6-10(7-11)19-12-5-9(3-4-18-12)14(15,16)17/h3-5,10-11H,2,6-8H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 317.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).