(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate

C16H19F3N2O3S — CID 123541452

IUPAC(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
SMILESCC(=O)C(OC(=O)N1CCN(Sc2ccccc2C)CC1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O3S/c1-11-5-3-4-6-13(11)25-21-9-7-20(8-10-21)15(23)24-14(12(2)22)16(17,18)19/h3-6,14H,7-10H2,1-2H3
InChIKeyIIEKLKHSCFHSHU-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.28
Rot. Bonds4

About (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate

(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate (PubChem CID 123541452) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
PubChem CID123541452
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
SMILESCC(=O)C(OC(=O)N1CCN(Sc2ccccc2C)CC1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O3S/c1-11-5-3-4-6-13(11)25-21-9-7-20(8-10-21)15(23)24-14(12(2)22)16(17,18)19/h3-6,14H,7-10H2,1-2H3
InChIKeyIIEKLKHSCFHSHU-UHFFFAOYSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123818864
(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate
CID 126691027
1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate
CID 123834989
(1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate
CID 162615309
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate
CID 118098575
4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate
CID 162592310
3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
CID 80997164
ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
CID 97124771
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 123582518
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
CID 66097819

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate (CID 123541452) is (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate is CC(=O)C(OC(=O)N1CCN(Sc2ccccc2C)CC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate?
The InChIKey is IIEKLKHSCFHSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-11-5-3-4-6-13(11)25-21-9-7-20(8-10-21)15(23)24-14(12(2)22)16(17,18)19/h3-6,14H,7-10H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate?
(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate has a molecular weight of 376.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 123541452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).