[(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate

C17H16ClF3N2O2 — CID 142728154

IUPAC[(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCN1c1ccc2nc(Cl)cc(C(F)(F)F)c2c1
InChIInChI=1S/C17H16ClF3N2O2/c1-10(24)25-9-12-3-2-6-23(12)11-4-5-15-13(7-11)14(17(19,20)21)8-16(18)22-15/h4-5,7-8,12H,2-3,6,9H2,1H3/t12-/m1/s1
InChIKeyULPOXWIVGFEKSD-GFCCVEGCSA-N
MW372.77 g/mol
LogP4.44
Rot. Bonds3

About [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate

[(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate (PubChem CID 142728154) has the molecular formula C17H16ClF3N2O2 and a molecular weight of 372.77 g/mol. Its IUPAC name is [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate
PubChem CID142728154
Molecular FormulaC17H16ClF3N2O2
Molecular Weight372.77 g/mol
Exact Mass372.09
IUPAC Name[(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCN1c1ccc2nc(Cl)cc(C(F)(F)F)c2c1
InChIInChI=1S/C17H16ClF3N2O2/c1-10(24)25-9-12-3-2-6-23(12)11-4-5-15-13(7-11)14(17(19,20)21)8-16(18)22-15/h4-5,7-8,12H,2-3,6,9H2,1H3/t12-/m1/s1
InChIKeyULPOXWIVGFEKSD-GFCCVEGCSA-N
XLogP4.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate (CID 142728154) is [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@H]1CCCN1c1ccc2nc(Cl)cc(C(F)(F)F)c2c1.
What is the InChIKey of [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is ULPOXWIVGFEKSD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2/c1-10(24)25-9-12-3-2-6-23(12)11-4-5-15-13(7-11)14(17(19,20)21)8-16(18)22-15/h4-5,7-8,12H,2-3,6,9H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate?
[(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 372.77 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 142728154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).