N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine

C31H33F3N4 — CID 21331899

IUPACN-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCCCc1ccc(N2CCN(C(C)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)cc1
InChIInChI=1S/C31H33F3N4/c1-3-4-23-5-12-27(13-6-23)38-19-17-37(18-20-38)22(2)24-7-10-26(11-8-24)36-29-15-16-35-30-21-25(31(32,33)34)9-14-28(29)30/h5-16,21-22H,3-4,17-20H2,1-2H3,(H,35,36)
InChIKeyRGPOSGQNSAUSSL-UHFFFAOYSA-N
MW518.63 g/mol
LogP7.83
Rot. Bonds7

About N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine

N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 21331899) has the molecular formula C31H33F3N4 and a molecular weight of 518.63 g/mol. Its IUPAC name is N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID21331899
Molecular FormulaC31H33F3N4
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC NameN-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCCCc1ccc(N2CCN(C(C)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)cc1
InChIInChI=1S/C31H33F3N4/c1-3-4-23-5-12-27(13-6-23)38-19-17-37(18-20-38)22(2)24-7-10-26(11-8-24)36-29-15-16-35-30-21-25(31(32,33)34)9-14-28(29)30/h5-16,21-22H,3-4,17-20H2,1-2H3,(H,35,36)
InChIKeyRGPOSGQNSAUSSL-UHFFFAOYSA-N
XLogP7.83
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 ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (CID 21331899) is N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is CCCc1ccc(N2CCN(C(C)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)cc1.
What is the InChIKey of N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is RGPOSGQNSAUSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4/c1-3-4-23-5-12-27(13-6-23)38-19-17-37(18-20-38)22(2)24-7-10-26(11-8-24)36-29-15-16-35-30-21-25(31(32,33)34)9-14-28(29)30/h5-16,21-22H,3-4,17-20H2,1-2H3,(H,35,36).
What are the key properties of N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-[1-[4-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 518.63 g/mol, XLogP of 7.83, 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-(4-propylphenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 21331899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).