2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide

C17H22F3N3O4S — CID 166405151

IUPAC2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide
SMILESCN(CC(=O)NC1CCCN(S(C)(=O)=O)C1)c1ccc(C(F)(F)F)cc1C=O
InChIInChI=1S/C17H22F3N3O4S/c1-22(15-6-5-13(17(18,19)20)8-12(15)11-24)10-16(25)21-14-4-3-7-23(9-14)28(2,26)27/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,21,25)
InChIKeyYWQFMTRLRBDMAE-UHFFFAOYSA-N
MW421.44 g/mol
LogP1.49
Rot. Bonds6

About 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide

2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide (PubChem CID 166405151) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide
PubChem CID166405151
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide
SMILESCN(CC(=O)NC1CCCN(S(C)(=O)=O)C1)c1ccc(C(F)(F)F)cc1C=O
InChIInChI=1S/C17H22F3N3O4S/c1-22(15-6-5-13(17(18,19)20)8-12(15)11-24)10-16(25)21-14-4-3-7-23(9-14)28(2,26)27/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,21,25)
InChIKeyYWQFMTRLRBDMAE-UHFFFAOYSA-N
XLogP1.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The IUPAC name of 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide (CID 166405151) is 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide.
What is the SMILES notation for 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The canonical SMILES for 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide is CN(CC(=O)NC1CCCN(S(C)(=O)=O)C1)c1ccc(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The InChIKey is YWQFMTRLRBDMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4S/c1-22(15-6-5-13(17(18,19)20)8-12(15)11-24)10-16(25)21-14-4-3-7-23(9-14)28(2,26)27/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,21,25).
What are the key properties of 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide has a molecular weight of 421.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]-N-(1-methylsulfonylpiperidin-3-yl)acetamide is sourced from PubChem (CID 166405151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).