6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline

C29H30F3N5O — CID 12004116

IUPAC6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4cccc5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C29H30F3N5O/c1-38-24-17-21-5-3-9-33-28(21)26(18-24)37-14-12-35(13-15-37)23-7-10-36(11-8-23)25-6-2-4-20-16-22(29(30,31)32)19-34-27(20)25/h2-6,9,16-19,23H,7-8,10-15H2,1H3
InChIKeyYMMDYYYQPNEQIT-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.60
Rot. Bonds4

About 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline

6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline (PubChem CID 12004116) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline
PubChem CID12004116
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4cccc5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C29H30F3N5O/c1-38-24-17-21-5-3-9-33-28(21)26(18-24)37-14-12-35(13-15-37)23-7-10-36(11-8-23)25-6-2-4-20-16-22(29(30,31)32)19-34-27(20)25/h2-6,9,16-19,23H,7-8,10-15H2,1H3
InChIKeyYMMDYYYQPNEQIT-UHFFFAOYSA-N
XLogP5.60
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline?
The IUPAC name of 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline (CID 12004116) is 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline is COc1cc(N2CCN(C3CCN(c4cccc5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline?
The InChIKey is YMMDYYYQPNEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-38-24-17-21-5-3-9-33-28(21)26(18-24)37-14-12-35(13-15-37)23-7-10-36(11-8-23)25-6-2-4-20-16-22(29(30,31)32)19-34-27(20)25/h2-6,9,16-19,23H,7-8,10-15H2,1H3.
What are the key properties of 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline?
6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline has a molecular weight of 521.59 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8-[4-[1-[3-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline is sourced from PubChem (CID 12004116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).