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

C24H21ClF6N2O2 — CID 58689758

IUPACtert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C24H21ClF6N2O2/c1-22(2,3)35-21(34)33(13-16-10-15-6-4-5-7-19(15)32-20(16)25)12-14-8-17(23(26,27)28)11-18(9-14)24(29,30)31/h4-11H,12-13H2,1-3H3
InChIKeyGFTJQZSQEFHDOG-UHFFFAOYSA-N
MW518.89 g/mol
LogP7.86
Rot. Bonds4

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

tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate (PubChem CID 58689758) has the molecular formula C24H21ClF6N2O2 and a molecular weight of 518.89 g/mol. Its IUPAC name is tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate
PubChem CID58689758
Molecular FormulaC24H21ClF6N2O2
Molecular Weight518.89 g/mol
Exact Mass518.12
IUPAC Nametert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C24H21ClF6N2O2/c1-22(2,3)35-21(34)33(13-16-10-15-6-4-5-7-19(15)32-20(16)25)12-14-8-17(23(26,27)28)11-18(9-14)24(29,30)31/h4-11H,12-13H2,1-3H3
InChIKeyGFTJQZSQEFHDOG-UHFFFAOYSA-N
XLogP7.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.89
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate 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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate (CID 58689758) is tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1Cl.
What is the InChIKey of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate?
The InChIKey is GFTJQZSQEFHDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N2O2/c1-22(2,3)35-21(34)33(13-16-10-15-6-4-5-7-19(15)32-20(16)25)12-14-8-17(23(26,27)28)11-18(9-14)24(29,30)31/h4-11H,12-13H2,1-3H3.
What are the key properties of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate?
tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate has a molecular weight of 518.89 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate is sourced from PubChem (CID 58689758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).