1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine

C22H24F3N3O5S — CID 149422701

IUPAC1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccc(NS(=O)O)c(OC(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C22H24F3N3O5S/c1-21(2,16-6-4-3-5-7-16)20(30)28-12-10-27(11-13-28)19(29)15-8-9-17(26-34(31)32)18(14-15)33-22(23,24)25/h3-9,14,26H,10-13H2,1-2H3,(H,31,32)
InChIKeyYKWSTMMAZPGKQK-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.40
Rot. Bonds6

About 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine

1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine (PubChem CID 149422701) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine.

Molecular Properties

Compound Name1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine
PubChem CID149422701
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccc(NS(=O)O)c(OC(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C22H24F3N3O5S/c1-21(2,16-6-4-3-5-7-16)20(30)28-12-10-27(11-13-28)19(29)15-8-9-17(26-34(31)32)18(14-15)33-22(23,24)25/h3-9,14,26H,10-13H2,1-2H3,(H,31,32)
InChIKeyYKWSTMMAZPGKQK-UHFFFAOYSA-N
XLogP3.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chloro-4-hydroxybenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453677
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453817
1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453800
1-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 36561721
1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 139375742
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628
2-methyl-2-phenyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 38453759
1-[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806885
1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 38454037
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
CID 129043011

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine?
The IUPAC name of 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine (CID 149422701) is 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine.
What is the SMILES notation for 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine?
The canonical SMILES for 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine is CC(C)(C(=O)N1CCN(C(=O)c2ccc(NS(=O)O)c(OC(F)(F)F)c2)CC1)c1ccccc1.
What is the InChIKey of 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine?
The InChIKey is YKWSTMMAZPGKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-21(2,16-6-4-3-5-7-16)20(30)28-12-10-27(11-13-28)19(29)15-8-9-17(26-34(31)32)18(14-15)33-22(23,24)25/h3-9,14,26H,10-13H2,1-2H3,(H,31,32).
What are the key properties of 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine?
1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine has a molecular weight of 499.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine is sourced from PubChem (CID 149422701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).