N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine

C32H35F3N4 — CID 21331886

IUPACN-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCCc1cc(CC)cc(N2CCN(C(C)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1
InChIInChI=1S/C32H35F3N4/c1-4-23-18-24(5-2)20-28(19-23)39-16-14-38(15-17-39)22(3)25-6-9-27(10-7-25)37-30-12-13-36-31-21-26(32(33,34)35)8-11-29(30)31/h6-13,18-22H,4-5,14-17H2,1-3H3,(H,36,37)
InChIKeyFBJPDHXPILXYSU-UHFFFAOYSA-N
MW532.65 g/mol
LogP8.01
Rot. Bonds7

About N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine

N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 21331886) has the molecular formula C32H35F3N4 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID21331886
Molecular FormulaC32H35F3N4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC NameN-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCCc1cc(CC)cc(N2CCN(C(C)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1
InChIInChI=1S/C32H35F3N4/c1-4-23-18-24(5-2)20-28(19-23)39-16-14-38(15-17-39)22(3)25-6-9-27(10-7-25)37-30-12-13-36-31-21-26(32(33,34)35)8-11-29(30)31/h6-13,18-22H,4-5,14-17H2,1-3H3,(H,36,37)
InChIKeyFBJPDHXPILXYSU-UHFFFAOYSA-N
XLogP8.01
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (CID 21331886) is N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is CCc1cc(CC)cc(N2CCN(C(C)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1.
What is the InChIKey of N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is FBJPDHXPILXYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4/c1-4-23-18-24(5-2)20-28(19-23)39-16-14-38(15-17-39)22(3)25-6-9-27(10-7-25)37-30-12-13-36-31-21-26(32(33,34)35)8-11-29(30)31/h6-13,18-22H,4-5,14-17H2,1-3H3,(H,36,37).
What are the key properties of N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 532.65 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(3,5-diethylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 21331886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).