[4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

C25H27F3N4O — CID 21399777

IUPAC[4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
SMILESCC(C)CN1CCN(C(=O)c2ccc(Nc3cc(C(F)(F)F)nc4ccccc34)cc2)CC1
InChIInChI=1S/C25H27F3N4O/c1-17(2)16-31-11-13-32(14-12-31)24(33)18-7-9-19(10-8-18)29-22-15-23(25(26,27)28)30-21-6-4-3-5-20(21)22/h3-10,15,17H,11-14,16H2,1-2H3,(H,29,30)
InChIKeyZTFKRCWCQSGWQJ-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.41
Rot. Bonds5

About [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

[4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone (PubChem CID 21399777) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
PubChem CID21399777
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name[4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
SMILESCC(C)CN1CCN(C(=O)c2ccc(Nc3cc(C(F)(F)F)nc4ccccc34)cc2)CC1
InChIInChI=1S/C25H27F3N4O/c1-17(2)16-31-11-13-32(14-12-31)24(33)18-7-9-19(10-8-18)29-22-15-23(25(26,27)28)30-21-6-4-3-5-20(21)22/h3-10,15,17H,11-14,16H2,1-2H3,(H,29,30)
InChIKeyZTFKRCWCQSGWQJ-UHFFFAOYSA-N
XLogP5.41
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(4-chlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2822624
(4-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 4740722
(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2809481
4-fluoro-N-[4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 134014869
[4-(2-methylpropyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 70229346
2-(4-benzoylpiperazin-1-yl)-N-(2-methylquinolin-4-yl)acetamide
CID 3619977
[4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
CID 58040293
methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809476
(6-fluoro-3-pyridinyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63979723
[4-(aminomethyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 119831579
2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 10028867
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The IUPAC name of [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone (CID 21399777) is [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The canonical SMILES for [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone is CC(C)CN1CCN(C(=O)c2ccc(Nc3cc(C(F)(F)F)nc4ccccc34)cc2)CC1.
What is the InChIKey of [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The InChIKey is ZTFKRCWCQSGWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-17(2)16-31-11-13-32(14-12-31)24(33)18-7-9-19(10-8-18)29-22-15-23(25(26,27)28)30-21-6-4-3-5-20(21)22/h3-10,15,17H,11-14,16H2,1-2H3,(H,29,30).
What are the key properties of [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
[4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone has a molecular weight of 456.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone is sourced from PubChem (CID 21399777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).