N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

C30H31F3N4O — CID 10098180

IUPACN-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CCN(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C30H31F3N4O/c1-22-17-29(27-9-5-6-10-28(27)34-22)35-25-18-24(30(31,32)33)19-26(20-25)38-16-15-36-11-13-37(14-12-36)21-23-7-3-2-4-8-23/h2-10,17-20H,11-16,21H2,1H3,(H,34,35)
InChIKeyMQWGWXGERDWRML-UHFFFAOYSA-N
MW520.60 g/mol
LogP6.50
Rot. Bonds8

About N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 10098180) has the molecular formula C30H31F3N4O and a molecular weight of 520.60 g/mol. Its IUPAC name is N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID10098180
Molecular FormulaC30H31F3N4O
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC NameN-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CCN(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C30H31F3N4O/c1-22-17-29(27-9-5-6-10-28(27)34-22)35-25-18-24(30(31,32)33)19-26(20-25)38-16-15-36-11-13-37(14-12-36)21-23-7-3-2-4-8-23/h2-10,17-20H,11-16,21H2,1H3,(H,34,35)
InChIKeyMQWGWXGERDWRML-UHFFFAOYSA-N
XLogP6.50
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 10098180) is N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is Cc1cc(Nc2cc(OCCN3CCN(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is MQWGWXGERDWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O/c1-22-17-29(27-9-5-6-10-28(27)34-22)35-25-18-24(30(31,32)33)19-26(20-25)38-16-15-36-11-13-37(14-12-36)21-23-7-3-2-4-8-23/h2-10,17-20H,11-16,21H2,1H3,(H,34,35).
What are the key properties of N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 520.60 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-benzylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 10098180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).