tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate

C25H23ClF6N2O2 — CID 57444440

IUPACtert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C25H23ClF6N2O2/c1-23(2,3)36-21(35)14-34(13-17-10-16-6-4-5-7-20(16)33-22(17)26)12-15-8-18(24(27,28)29)11-19(9-15)25(30,31)32/h4-11H,12-14H2,1-3H3
InChIKeyBDZZRZFZVQOPCD-UHFFFAOYSA-N
MW532.91 g/mol
LogP7.27
Rot. Bonds6

About tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate

tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate (PubChem CID 57444440) has the molecular formula C25H23ClF6N2O2 and a molecular weight of 532.91 g/mol. Its IUPAC name is tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate
PubChem CID57444440
Molecular FormulaC25H23ClF6N2O2
Molecular Weight532.91 g/mol
Exact Mass532.14
IUPAC Nametert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C25H23ClF6N2O2/c1-23(2,3)36-21(35)14-34(13-17-10-16-6-4-5-7-20(16)33-22(17)26)12-15-8-18(24(27,28)29)11-19(9-15)25(30,31)32/h4-11H,12-14H2,1-3H3
InChIKeyBDZZRZFZVQOPCD-UHFFFAOYSA-N
XLogP7.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.91
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate 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 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate (CID 57444440) is tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate is CC(C)(C)OC(=O)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1Cl.
What is the InChIKey of tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate?
The InChIKey is BDZZRZFZVQOPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N2O2/c1-23(2,3)36-21(35)14-34(13-17-10-16-6-4-5-7-20(16)33-22(17)26)12-15-8-18(24(27,28)29)11-19(9-15)25(30,31)32/h4-11H,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate?
tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate has a molecular weight of 532.91 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-chloroquinolin-3-yl)methyl]amino]acetate is sourced from PubChem (CID 57444440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).