3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide

C28H25F3N4O — CID 164852755

IUPAC3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide
SMILESCc1cccc(N2CCN(c3cccc(C(=O)Nc4ccnc5cc(C(F)(F)F)ccc45)c3)CC2)c1
InChIInChI=1S/C28H25F3N4O/c1-19-4-2-6-22(16-19)34-12-14-35(15-13-34)23-7-3-5-20(17-23)27(36)33-25-10-11-32-26-18-21(28(29,30)31)8-9-24(25)26/h2-11,16-18H,12-15H2,1H3,(H,32,33,36)
InChIKeyBLFUZEPXDDMQDH-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.14
Rot. Bonds4

About 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide

3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide (PubChem CID 164852755) has the molecular formula C28H25F3N4O and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide
PubChem CID164852755
Molecular FormulaC28H25F3N4O
Molecular Weight490.53 g/mol
Exact Mass490.20
IUPAC Name3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide
SMILESCc1cccc(N2CCN(c3cccc(C(=O)Nc4ccnc5cc(C(F)(F)F)ccc45)c3)CC2)c1
InChIInChI=1S/C28H25F3N4O/c1-19-4-2-6-22(16-19)34-12-14-35(15-13-34)23-7-3-5-20(17-23)27(36)33-25-10-11-32-26-18-21(28(29,30)31)8-9-24(25)26/h2-11,16-18H,12-15H2,1H3,(H,32,33,36)
InChIKeyBLFUZEPXDDMQDH-UHFFFAOYSA-N
XLogP6.14
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 164852738
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856
3-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]benzamide
CID 41349576
1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
CID 90485767
3-methyl-N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014298
3-fluoro-N-[5-[4-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]benzamide
CID 113029367
6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
4-methyl-N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzamide
CID 74292426
(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 133400999
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide?
The IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide (CID 164852755) is 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide.
What is the SMILES notation for 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide?
The canonical SMILES for 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide is Cc1cccc(N2CCN(c3cccc(C(=O)Nc4ccnc5cc(C(F)(F)F)ccc45)c3)CC2)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide?
The InChIKey is BLFUZEPXDDMQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O/c1-19-4-2-6-22(16-19)34-12-14-35(15-13-34)23-7-3-5-20(17-23)27(36)33-25-10-11-32-26-18-21(28(29,30)31)8-9-24(25)26/h2-11,16-18H,12-15H2,1H3,(H,32,33,36).
What are the key properties of 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide?
3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide has a molecular weight of 490.53 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[7-(trifluoromethyl)quinolin-4-yl]benzamide is sourced from PubChem (CID 164852755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).