2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid

C18H21ClFN3O2 — CID 122062223

IUPAC2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(c2ccnc3cc(F)c(Cl)cc23)CC1
InChIInChI=1S/C18H21ClFN3O2/c1-2-22(11-18(24)25)12-4-7-23(8-5-12)17-3-6-21-16-10-15(20)14(19)9-13(16)17/h3,6,9-10,12H,2,4-5,7-8,11H2,1H3,(H,24,25)
InChIKeySXVYIFYLDMLDDN-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.40
Rot. Bonds5

About 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid

2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122062223) has the molecular formula C18H21ClFN3O2 and a molecular weight of 365.84 g/mol. Its IUPAC name is 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122062223
Molecular FormulaC18H21ClFN3O2
Molecular Weight365.84 g/mol
Exact Mass365.13
IUPAC Name2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(c2ccnc3cc(F)c(Cl)cc23)CC1
InChIInChI=1S/C18H21ClFN3O2/c1-2-22(11-18(24)25)12-4-7-23(8-5-12)17-3-6-21-16-10-15(20)14(19)9-13(16)17/h3,6,9-10,12H,2,4-5,7-8,11H2,1H3,(H,24,25)
InChIKeySXVYIFYLDMLDDN-UHFFFAOYSA-N
XLogP3.40
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid (CID 122062223) is 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(c2ccnc3cc(F)c(Cl)cc23)CC1.
What is the InChIKey of 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is SXVYIFYLDMLDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2/c1-2-22(11-18(24)25)12-4-7-23(8-5-12)17-3-6-21-16-10-15(20)14(19)9-13(16)17/h3,6,9-10,12H,2,4-5,7-8,11H2,1H3,(H,24,25).
What are the key properties of 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 365.84 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122062223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).