N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine

C23H23ClF4N2 — CID 87668854

IUPACN-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine
SMILESCc1ccc(F)cc1C(C)(C)CC(NCc1cc(Cl)nc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H23ClF4N2/c1-14-8-9-16(25)11-18(14)22(2,3)12-20(23(26,27)28)29-13-15-10-21(24)30-19-7-5-4-6-17(15)19/h4-11,20,29H,12-13H2,1-3H3
InChIKeyXWDWOCOIAFCJLB-UHFFFAOYSA-N
MW438.90 g/mol
LogP6.72
Rot. Bonds6

About N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine

N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine (PubChem CID 87668854) has the molecular formula C23H23ClF4N2 and a molecular weight of 438.90 g/mol. Its IUPAC name is N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine
PubChem CID87668854
Molecular FormulaC23H23ClF4N2
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC NameN-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine
SMILESCc1ccc(F)cc1C(C)(C)CC(NCc1cc(Cl)nc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H23ClF4N2/c1-14-8-9-16(25)11-18(14)22(2,3)12-20(23(26,27)28)29-13-15-10-21(24)30-19-7-5-4-6-17(15)19/h4-11,20,29H,12-13H2,1-3H3
InChIKeyXWDWOCOIAFCJLB-UHFFFAOYSA-N
XLogP6.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine 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 N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine?
The IUPAC name of N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine (CID 87668854) is N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine.
What is the SMILES notation for N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine?
The canonical SMILES for N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine is Cc1ccc(F)cc1C(C)(C)CC(NCc1cc(Cl)nc2ccccc12)C(F)(F)F.
What is the InChIKey of N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine?
The InChIKey is XWDWOCOIAFCJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N2/c1-14-8-9-16(25)11-18(14)22(2,3)12-20(23(26,27)28)29-13-15-10-21(24)30-19-7-5-4-6-17(15)19/h4-11,20,29H,12-13H2,1-3H3.
What are the key properties of N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine?
N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine has a molecular weight of 438.90 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine is sourced from PubChem (CID 87668854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).