N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

C23H19F3N2OS — CID 42167773

IUPACN-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCOc1ccc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)nc2c1
InChIInChI=1S/C23H19F3N2OS/c1-29-20-7-4-16-10-18(22(28-21(16)11-20)17-8-9-30-14-17)13-27-12-15-2-5-19(6-3-15)23(24,25)26/h2-11,14,27H,12-13H2,1H3
InChIKeyMIZHUZUKUULFCK-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.28
Rot. Bonds6

About N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 42167773) has the molecular formula C23H19F3N2OS and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID42167773
Molecular FormulaC23H19F3N2OS
Molecular Weight428.48 g/mol
Exact Mass428.12
IUPAC NameN-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCOc1ccc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)nc2c1
InChIInChI=1S/C23H19F3N2OS/c1-29-20-7-4-16-10-18(22(28-21(16)11-20)17-8-9-30-14-17)13-27-12-15-2-5-19(6-3-15)23(24,25)26/h2-11,14,27H,12-13H2,1H3
InChIKeyMIZHUZUKUULFCK-UHFFFAOYSA-N
XLogP6.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 42167773) is N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is COc1ccc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)nc2c1.
What is the InChIKey of N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is MIZHUZUKUULFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2OS/c1-29-20-7-4-16-10-18(22(28-21(16)11-20)17-8-9-30-14-17)13-27-12-15-2-5-19(6-3-15)23(24,25)26/h2-11,14,27H,12-13H2,1H3.
What are the key properties of N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 428.48 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 42167773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).