N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine

C26H25ClF3N5 — CID 46933783

IUPACN-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESFC(F)(F)c1ccc2c(NCCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1
InChIInChI=1S/C26H25ClF3N5/c27-19-3-5-21-24(17-19)33-10-7-25(21)35-14-12-34(13-15-35)11-1-8-31-22-6-9-32-23-16-18(26(28,29)30)2-4-20(22)23/h2-7,9-10,16-17H,1,8,11-15H2,(H,31,32)
InChIKeyNGPKEEUWXFFBSR-UHFFFAOYSA-N
MW499.97 g/mol
LogP6.08
Rot. Bonds6

About N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine

N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 46933783) has the molecular formula C26H25ClF3N5 and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID46933783
Molecular FormulaC26H25ClF3N5
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC NameN-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESFC(F)(F)c1ccc2c(NCCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1
InChIInChI=1S/C26H25ClF3N5/c27-19-3-5-21-24(17-19)33-10-7-25(21)35-14-12-34(13-15-35)11-1-8-31-22-6-9-32-23-16-18(26(28,29)30)2-4-20(22)23/h2-7,9-10,16-17H,1,8,11-15H2,(H,31,32)
InChIKeyNGPKEEUWXFFBSR-UHFFFAOYSA-N
XLogP6.08
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine (CID 46933783) is N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine is FC(F)(F)c1ccc2c(NCCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1.
What is the InChIKey of N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is NGPKEEUWXFFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5/c27-19-3-5-21-24(17-19)33-10-7-25(21)35-14-12-34(13-15-35)11-1-8-31-22-6-9-32-23-16-18(26(28,29)30)2-4-20(22)23/h2-7,9-10,16-17H,1,8,11-15H2,(H,31,32).
What are the key properties of N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 499.97 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 46933783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).