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

C28H26F4N4 — CID 21331845

IUPACN-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCC(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H26F4N4/c1-19(35-14-16-36(17-15-35)24-9-5-22(29)6-10-24)20-2-7-23(8-3-20)34-26-12-13-33-27-18-21(28(30,31)32)4-11-25(26)27/h2-13,18-19H,14-17H2,1H3,(H,33,34)
InChIKeyFDLMKOZXDDELDV-UHFFFAOYSA-N
MW494.54 g/mol
LogP7.02
Rot. Bonds5

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

N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 21331845) has the molecular formula C28H26F4N4 and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID21331845
Molecular FormulaC28H26F4N4
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC NameN-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCC(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H26F4N4/c1-19(35-14-16-36(17-15-35)24-9-5-22(29)6-10-24)20-2-7-23(8-3-20)34-26-12-13-33-27-18-21(28(30,31)32)4-11-25(26)27/h2-13,18-19H,14-17H2,1H3,(H,33,34)
InChIKeyFDLMKOZXDDELDV-UHFFFAOYSA-N
XLogP7.02
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 57.02
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-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (CID 21331845) is N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is CC(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is FDLMKOZXDDELDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4/c1-19(35-14-16-36(17-15-35)24-9-5-22(29)6-10-24)20-2-7-23(8-3-20)34-26-12-13-33-27-18-21(28(30,31)32)4-11-25(26)27/h2-13,18-19H,14-17H2,1H3,(H,33,34).
What are the key properties of N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 494.54 g/mol, XLogP of 7.02, 5 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-fluorophenyl)piperazin-1-yl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 21331845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).