[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C36H32F3N3O2 — CID 11353854

IUPAC[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESCN1CCN(Cc2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)CC1
InChIInChI=1S/C36H32F3N3O2/c1-41-17-19-42(20-18-41)23-25-13-15-26(16-14-25)24-44-29-10-5-9-28(21-29)33-30-11-6-12-32(36(37,38)39)34(30)40-22-31(33)35(43)27-7-3-2-4-8-27/h2-16,21-22H,17-20,23-24H2,1H3
InChIKeyCFSSZZUTPGZXBM-UHFFFAOYSA-N
MW595.67 g/mol
LogP7.48
Rot. Bonds8

About [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 11353854) has the molecular formula C36H32F3N3O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID11353854
Molecular FormulaC36H32F3N3O2
Molecular Weight595.67 g/mol
Exact Mass595.24
IUPAC Name[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESCN1CCN(Cc2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)CC1
InChIInChI=1S/C36H32F3N3O2/c1-41-17-19-42(20-18-41)23-25-13-15-26(16-14-25)24-44-29-10-5-9-28(21-29)33-30-11-6-12-32(36(37,38)39)34(30)40-22-31(33)35(43)27-7-3-2-4-8-27/h2-16,21-22H,17-20,23-24H2,1H3
InChIKeyCFSSZZUTPGZXBM-UHFFFAOYSA-N
XLogP7.48
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone with MolForge

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Related Compounds

4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 11261037
Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
4-{4-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 16090328
2-(4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}phenyl)acetic acid
CID 16090329
Biarylether amide quinoline, 4g
CID 44123769
Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
3-Methyl quinoline, 8b
CID 44472985
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
Biarylether amide quinoline, 4d
CID 44472994
Biarylether amide quinoline, 4e
CID 44472995

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 11353854) is [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is CN1CCN(Cc2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)CC1.
What is the InChIKey of [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is CFSSZZUTPGZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N3O2/c1-41-17-19-42(20-18-41)23-25-13-15-26(16-14-25)24-44-29-10-5-9-28(21-29)33-30-11-6-12-32(36(37,38)39)34(30)40-22-31(33)35(43)27-7-3-2-4-8-27/h2-16,21-22H,17-20,23-24H2,1H3.
What are the key properties of [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 595.67 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 11353854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).