2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine

C29H29F3N4O — CID 58958115

IUPAC2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine
SMILESCc1cc(Nc2cccc(OCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C29H29F3N4O/c1-21-18-28(26-10-2-3-11-27(26)33-21)34-23-7-5-9-25(20-23)37-17-16-35-12-14-36(15-13-35)24-8-4-6-22(19-24)29(30,31)32/h2-11,18-20H,12-17H2,1H3,(H,33,34)
InChIKeyOJDIWCFEEZNOCA-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.51
Rot. Bonds7

About 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine

2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine (PubChem CID 58958115) has the molecular formula C29H29F3N4O and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine
PubChem CID58958115
Molecular FormulaC29H29F3N4O
Molecular Weight506.57 g/mol
Exact Mass506.23
IUPAC Name2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine
SMILESCc1cc(Nc2cccc(OCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C29H29F3N4O/c1-21-18-28(26-10-2-3-11-27(26)33-21)34-23-7-5-9-25(20-23)37-17-16-35-12-14-36(15-13-35)24-8-4-6-22(19-24)29(30,31)32/h2-11,18-20H,12-17H2,1H3,(H,33,34)
InChIKeyOJDIWCFEEZNOCA-UHFFFAOYSA-N
XLogP6.51
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine?
The IUPAC name of 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine (CID 58958115) is 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine.
What is the SMILES notation for 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine?
The canonical SMILES for 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine is Cc1cc(Nc2cccc(OCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)c2ccccc2n1.
What is the InChIKey of 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine?
The InChIKey is OJDIWCFEEZNOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O/c1-21-18-28(26-10-2-3-11-27(26)33-21)34-23-7-5-9-25(20-23)37-17-16-35-12-14-36(15-13-35)24-8-4-6-22(19-24)29(30,31)32/h2-11,18-20H,12-17H2,1H3,(H,33,34).
What are the key properties of 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine?
2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine has a molecular weight of 506.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]quinolin-4-amine is sourced from PubChem (CID 58958115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).