[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

C18H21F3N2O5S — CID 68600618

IUPAC[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESC=CCN(C(=O)C1CCN(OC(=O)C(F)(F)F)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H21F3N2O5S/c1-2-10-23(29(26,27)13-14-6-4-3-5-7-14)16(24)15-8-11-22(12-9-15)28-17(25)18(19,20)21/h2-7,15H,1,8-13H2
InChIKeyYUXRCSSAEVJESQ-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.26
Rot. Bonds7

About [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68600618) has the molecular formula C18H21F3N2O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID68600618
Molecular FormulaC18H21F3N2O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC Name[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESC=CCN(C(=O)C1CCN(OC(=O)C(F)(F)F)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H21F3N2O5S/c1-2-10-23(29(26,27)13-14-6-4-3-5-7-14)16(24)15-8-11-22(12-9-15)28-17(25)18(19,20)21/h2-7,15H,1,8-13H2
InChIKeyYUXRCSSAEVJESQ-UHFFFAOYSA-N
XLogP2.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid
CID 69269967
benzyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
CID 146597094
N-(1-hydroxypiperidin-4-yl)-N-prop-2-enylbenzamide
CID 143833867
(3aR,6aS)-4-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155846831
4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
CID 120552645
4-[bis(prop-2-enyl)sulfamoylmethyl]benzoic acid
CID 43362563
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
N-phenyl-N-prop-2-enylcyclopropanecarboxamide
CID 78836355
(benzylsulfonylamino) 2,2,2-trifluoroacetate
CID 67419335
1-benzylsulfonyl-N-ethyl-N-(2-ethylbutyl)piperidine-4-carboxamide
CID 55689168
2-phenylethyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate
CID 142021465
1-benzylsulfonyl-N-methyl-N-phenylpiperidine-4-carboxamide
CID 28633931

Frequently Asked Questions

What is the IUPAC name of [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 68600618) is [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is C=CCN(C(=O)C1CCN(OC(=O)C(F)(F)F)CC1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is YUXRCSSAEVJESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S/c1-2-10-23(29(26,27)13-14-6-4-3-5-7-14)16(24)15-8-11-22(12-9-15)28-17(25)18(19,20)21/h2-7,15H,1,8-13H2.
What are the key properties of [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 434.44 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68600618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).