6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline

C29H30F3N5O — CID 12004224

IUPAC6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4cccc5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C29H30F3N5O/c1-38-23-18-21-5-3-11-33-27(21)25(19-23)37-16-14-35(15-17-37)22-9-12-36(13-10-22)24-6-2-4-20-7-8-26(29(30,31)32)34-28(20)24/h2-8,11,18-19,22H,9-10,12-17H2,1H3
InChIKeyFOYUBTQMQRUAHU-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.60
Rot. Bonds4

About 6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline

6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline (PubChem CID 12004224) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is 6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline
PubChem CID12004224
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4cccc5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C29H30F3N5O/c1-38-23-18-21-5-3-11-33-27(21)25(19-23)37-16-14-35(15-17-37)22-9-12-36(13-10-22)24-6-2-4-20-7-8-26(29(30,31)32)34-28(20)24/h2-8,11,18-19,22H,9-10,12-17H2,1H3
InChIKeyFOYUBTQMQRUAHU-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-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline?
The IUPAC name of 6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline (CID 12004224) is 6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline is COc1cc(N2CCN(C3CCN(c4cccc5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline?
The InChIKey is FOYUBTQMQRUAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-38-23-18-21-5-3-11-33-27(21)25(19-23)37-16-14-35(15-17-37)22-9-12-36(13-10-22)24-6-2-4-20-7-8-26(29(30,31)32)34-28(20)24/h2-8,11,18-19,22H,9-10,12-17H2,1H3.
What are the key properties of 6-methoxy-8-[4-[1-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline?
6-methoxy-8-[4-[1-[2-(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-[2-(trifluoromethyl)quinolin-8-yl]piperidin-4-yl]piperazin-1-yl]quinoline is sourced from PubChem (CID 12004224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).