1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide

C18H24F3N3O4S — CID 55556172

IUPAC1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H24F3N3O4S/c1-3-8-23(18(26)12-5-4-9-24(10-12)29(2,27)28)11-15(25)22-14-7-6-13(19)16(20)17(14)21/h6-7,12H,3-5,8-11H2,1-2H3,(H,22,25)
InChIKeyBZBSZQSONROGEZ-UHFFFAOYSA-N
MW435.47 g/mol
LogP1.95
Rot. Bonds7

About 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide

1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide (PubChem CID 55556172) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide
PubChem CID55556172
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H24F3N3O4S/c1-3-8-23(18(26)12-5-4-9-24(10-12)29(2,27)28)11-15(25)22-14-7-6-13(19)16(20)17(14)21/h6-7,12H,3-5,8-11H2,1-2H3,(H,22,25)
InChIKeyBZBSZQSONROGEZ-UHFFFAOYSA-N
XLogP1.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylcyclohexane-1-carboxamide;hydrochloride
CID 119682416
cis-(1R,3S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51958265
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyrrolidine-3-carboxamide
CID 119682443
1-(2-fluorophenyl)-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyrrolidine-3-carboxamide
CID 46554924
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclopentanecarboxamide
CID 2534365
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 55556659
(3R)-1-(benzenesulfonyl)-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550001
2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 55382888
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
N-(2,5-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 17023400
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42977412
2-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27104198

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide (CID 55556172) is 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide?
The InChIKey is BZBSZQSONROGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4S/c1-3-8-23(18(26)12-5-4-9-24(10-12)29(2,27)28)11-15(25)22-14-7-6-13(19)16(20)17(14)21/h6-7,12H,3-5,8-11H2,1-2H3,(H,22,25).
What are the key properties of 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide?
1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 55556172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).