2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C23H26F3N3O3 — CID 25496752

IUPAC2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H26F3N3O3/c1-17(18-5-3-2-4-6-18)15-22(31)29-13-11-28(12-14-29)16-21(30)27-19-7-9-20(10-8-19)32-23(24,25)26/h2-10,17H,11-16H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyDRQFIIDGPBKBLS-KRWDZBQOSA-N
MW449.47 g/mol
LogP3.86
Rot. Bonds7

About 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 25496752) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID25496752
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H26F3N3O3/c1-17(18-5-3-2-4-6-18)15-22(31)29-13-11-28(12-14-29)16-21(30)27-19-7-9-20(10-8-19)32-23(24,25)26/h2-10,17H,11-16H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyDRQFIIDGPBKBLS-KRWDZBQOSA-N
XLogP3.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
2-[4-(4-aminobutanoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 119833580
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
N-(2-ethylphenyl)-2-[4-[(3R)-3-phenylbutanoyl]piperazin-1-yl]acetamide
CID 9022351
N-(2-chlorophenyl)-2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]acetamide
CID 9020714
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020912
2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
CID 46527465
2-[4-(quinoline-2-carbonyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27852434
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 25496752) is 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is C[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is DRQFIIDGPBKBLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-17(18-5-3-2-4-6-18)15-22(31)29-13-11-28(12-14-29)16-21(30)27-19-7-9-20(10-8-19)32-23(24,25)26/h2-10,17H,11-16H2,1H3,(H,27,30)/t17-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 449.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 25496752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).