N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide

C21H19ClF3N3O — CID 42743670

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O/c1-28(20(29)14-3-5-15(6-4-14)21(23,24)25)12-2-10-26-18-9-11-27-19-13-16(22)7-8-17(18)19/h3-9,11,13H,2,10,12H2,1H3,(H,26,27)
InChIKeyQFFWAMFTSMVVRC-UHFFFAOYSA-N
MW421.85 g/mol
LogP5.48
Rot. Bonds6

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 42743670) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID42743670
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O/c1-28(20(29)14-3-5-15(6-4-14)21(23,24)25)12-2-10-26-18-9-11-27-19-13-16(22)7-8-17(18)19/h3-9,11,13H,2,10,12H2,1H3,(H,26,27)
InChIKeyQFFWAMFTSMVVRC-UHFFFAOYSA-N
XLogP5.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide (CID 42743670) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide is CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is QFFWAMFTSMVVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-28(20(29)14-3-5-15(6-4-14)21(23,24)25)12-2-10-26-18-9-11-27-19-13-16(22)7-8-17(18)19/h3-9,11,13H,2,10,12H2,1H3,(H,26,27).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 421.85 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42743670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).