tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride

C28H32ClF3N4O3 — CID 22018887

IUPACtert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1.Cl
InChIInChI=1S/C28H31F3N4O3.ClH/c1-27(2,3)38-26(37)33-22-14-15-35(17-22)24-12-7-19-16-21(10-11-23(19)34-24)32-25(36)13-6-18-4-8-20(9-5-18)28(29,30)31;/h4-5,7-12,16,22H,6,13-15,17H2,1-3H3,(H,32,36)(H,33,37);1H
InChIKeyPZOZBMATRLIUFL-UHFFFAOYSA-N
MW565.04 g/mol
LogP6.35
Rot. Bonds6

About tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride

tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride (PubChem CID 22018887) has the molecular formula C28H32ClF3N4O3 and a molecular weight of 565.04 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
PubChem CID22018887
Molecular FormulaC28H32ClF3N4O3
Molecular Weight565.04 g/mol
Exact Mass564.21
IUPAC Nametert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1.Cl
InChIInChI=1S/C28H31F3N4O3.ClH/c1-27(2,3)38-26(37)33-22-14-15-35(17-22)24-12-7-19-16-21(10-11-23(19)34-24)32-25(36)13-6-18-4-8-20(9-5-18)28(29,30)31;/h4-5,7-12,16,22H,6,13-15,17H2,1-3H3,(H,32,36)(H,33,37);1H
InChIKeyPZOZBMATRLIUFL-UHFFFAOYSA-N
XLogP6.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.04
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride 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 tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride (CID 22018887) is tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1.Cl.
What is the InChIKey of tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The InChIKey is PZOZBMATRLIUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3.ClH/c1-27(2,3)38-26(37)33-22-14-15-35(17-22)24-12-7-19-16-21(10-11-23(19)34-24)32-25(36)13-6-18-4-8-20(9-5-18)28(29,30)31;/h4-5,7-12,16,22H,6,13-15,17H2,1-3H3,(H,32,36)(H,33,37);1H.
What are the key properties of tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride has a molecular weight of 565.04 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 22018887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).