4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one

C21H30F3N3O — CID 166215010

IUPAC4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one
SMILESCN1CCN(C2CCCCN(C(=O)CC(c3ccccc3)C(F)(F)F)C2)CC1
InChIInChI=1S/C21H30F3N3O/c1-25-11-13-26(14-12-25)18-9-5-6-10-27(16-18)20(28)15-19(21(22,23)24)17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-16H2,1H3
InChIKeyAAFAHYSLTWSPFP-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.35
Rot. Bonds4

About 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one

4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one (PubChem CID 166215010) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one
PubChem CID166215010
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one
SMILESCN1CCN(C2CCCCN(C(=O)CC(c3ccccc3)C(F)(F)F)C2)CC1
InChIInChI=1S/C21H30F3N3O/c1-25-11-13-26(14-12-25)18-9-5-6-10-27(16-18)20(28)15-19(21(22,23)24)17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-16H2,1H3
InChIKeyAAFAHYSLTWSPFP-UHFFFAOYSA-N
XLogP3.35
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995820
1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119540328
3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
CID 97062071
4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119238821
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 86888015
(2S)-4-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]morpholine-2-carboxamide
CID 95313146
3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid
CID 124701197
(3,3,3-trifluoro-2-phenylpropyl) piperidine-1-carboxylate
CID 156905517
1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-5,5,5-trifluoro-4-phenylpentan-1-one
CID 10789065
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680
1-(4-cyclopentylpiperazin-1-yl)-2-phenylpentan-1-one
CID 55584335

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one (CID 166215010) is 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one is CN1CCN(C2CCCCN(C(=O)CC(c3ccccc3)C(F)(F)F)C2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one?
The InChIKey is AAFAHYSLTWSPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-25-11-13-26(14-12-25)18-9-5-6-10-27(16-18)20(28)15-19(21(22,23)24)17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-16H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one?
4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one has a molecular weight of 397.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 166215010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).