[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

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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).