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

C28H27F3N4O — CID 21331861

IUPACN-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCOc1cccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1
InChIInChI=1S/C28H27F3N4O/c1-36-24-4-2-3-23(18-24)35-15-13-34(14-16-35)19-20-5-8-22(9-6-20)33-26-11-12-32-27-17-21(28(29,30)31)7-10-25(26)27/h2-12,17-18H,13-16,19H2,1H3,(H,32,33)
InChIKeyREHBQXUEHOXTOO-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.33
Rot. Bonds6

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

N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 21331861) has the molecular formula C28H27F3N4O and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID21331861
Molecular FormulaC28H27F3N4O
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC NameN-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCOc1cccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1
InChIInChI=1S/C28H27F3N4O/c1-36-24-4-2-3-23(18-24)35-15-13-34(14-16-35)19-20-5-8-22(9-6-20)33-26-11-12-32-27-17-21(28(29,30)31)7-10-25(26)27/h2-12,17-18H,13-16,19H2,1H3,(H,32,33)
InChIKeyREHBQXUEHOXTOO-UHFFFAOYSA-N
XLogP6.33
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (CID 21331861) is N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is COc1cccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c1.
What is the InChIKey of N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is REHBQXUEHOXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O/c1-36-24-4-2-3-23(18-24)35-15-13-34(14-16-35)19-20-5-8-22(9-6-20)33-26-11-12-32-27-17-21(28(29,30)31)7-10-25(26)27/h2-12,17-18H,13-16,19H2,1H3,(H,32,33).
What are the key properties of N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 492.55 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 21331861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).