N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine

C31H33F3N4 — CID 21331889

IUPACN-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCCc1cccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1CC
InChIInChI=1S/C31H33F3N4/c1-3-23-6-5-7-30(26(23)4-2)38-18-16-37(17-19-38)21-22-8-11-25(12-9-22)36-28-14-15-35-29-20-24(31(32,33)34)10-13-27(28)29/h5-15,20H,3-4,16-19,21H2,1-2H3,(H,35,36)
InChIKeyZDYSOFQCQIVKFL-UHFFFAOYSA-N
MW518.63 g/mol
LogP7.44
Rot. Bonds7

About N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine

N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 21331889) has the molecular formula C31H33F3N4 and a molecular weight of 518.63 g/mol. Its IUPAC name is N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID21331889
Molecular FormulaC31H33F3N4
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC NameN-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCCc1cccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1CC
InChIInChI=1S/C31H33F3N4/c1-3-23-6-5-7-30(26(23)4-2)38-18-16-37(17-19-38)21-22-8-11-25(12-9-22)36-28-14-15-35-29-20-24(31(32,33)34)10-13-27(28)29/h5-15,20H,3-4,16-19,21H2,1-2H3,(H,35,36)
InChIKeyZDYSOFQCQIVKFL-UHFFFAOYSA-N
XLogP7.44
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (CID 21331889) is N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is CCc1cccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1CC.
What is the InChIKey of N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is ZDYSOFQCQIVKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4/c1-3-23-6-5-7-30(26(23)4-2)38-18-16-37(17-19-38)21-22-8-11-25(12-9-22)36-28-14-15-35-29-20-24(31(32,33)34)10-13-27(28)29/h5-15,20H,3-4,16-19,21H2,1-2H3,(H,35,36).
What are the key properties of N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 518.63 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,3-diethylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 21331889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).