phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

C36H31F3N2O2 — CID 66913450

IUPACphenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CN3CCCCC3)cc2)c1
InChIInChI=1S/C36H31F3N2O2/c37-36(38,39)32-14-8-13-30-33(31(22-40-34(30)32)35(42)27-9-3-1-4-10-27)28-11-7-12-29(21-28)43-24-26-17-15-25(16-18-26)23-41-19-5-2-6-20-41/h1,3-4,7-18,21-22H,2,5-6,19-20,23-24H2
InChIKeyMLIJBGHXQPVWNC-UHFFFAOYSA-N
MW580.65 g/mol
LogP8.72
Rot. Bonds8

About phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 66913450) has the molecular formula C36H31F3N2O2 and a molecular weight of 580.65 g/mol. Its IUPAC name is phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID66913450
Molecular FormulaC36H31F3N2O2
Molecular Weight580.65 g/mol
Exact Mass580.23
IUPAC Namephenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CN3CCCCC3)cc2)c1
InChIInChI=1S/C36H31F3N2O2/c37-36(38,39)32-14-8-13-30-33(31(22-40-34(30)32)35(42)27-9-3-1-4-10-27)28-11-7-12-29(21-28)43-24-26-17-15-25(16-18-26)23-41-19-5-2-6-20-41/h1,3-4,7-18,21-22H,2,5-6,19-20,23-24H2
InChIKeyMLIJBGHXQPVWNC-UHFFFAOYSA-N
XLogP8.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 66913450) is phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CN3CCCCC3)cc2)c1.
What is the InChIKey of phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is MLIJBGHXQPVWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N2O2/c37-36(38,39)32-14-8-13-30-33(31(22-40-34(30)32)35(42)27-9-3-1-4-10-27)28-11-7-12-29(21-28)43-24-26-17-15-25(16-18-26)23-41-19-5-2-6-20-41/h1,3-4,7-18,21-22H,2,5-6,19-20,23-24H2.
What are the key properties of phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 580.65 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 66913450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).