N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C20H30F3N3O3S — CID 86889050

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N(Cc2ccc(N(C)C)cc2)CC(F)(F)F)C1
InChIInChI=1S/C20H30F3N3O3S/c1-4-12-30(28,29)26-11-5-6-17(14-26)19(27)25(15-20(21,22)23)13-16-7-9-18(10-8-16)24(2)3/h7-10,17H,4-6,11-15H2,1-3H3
InChIKeyZFXLHBQJBHVUJS-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.10
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 86889050) has the molecular formula C20H30F3N3O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID86889050
Molecular FormulaC20H30F3N3O3S
Molecular Weight449.54 g/mol
Exact Mass449.20
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N(Cc2ccc(N(C)C)cc2)CC(F)(F)F)C1
InChIInChI=1S/C20H30F3N3O3S/c1-4-12-30(28,29)26-11-5-6-17(14-26)19(27)25(15-20(21,22)23)13-16-7-9-18(10-8-16)24(2)3/h7-10,17H,4-6,11-15H2,1-3H3
InChIKeyZFXLHBQJBHVUJS-UHFFFAOYSA-N
XLogP3.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 55683504
N-[[4-(dimethylamino)phenyl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 55455255
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-ethylsulfonylpiperidine-4-carboxamide
CID 55455065
N'-benzyl-N'-phenyl-1-propylsulfonylpiperidine-3-carbohydrazide
CID 55753038
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 55647005
N-(3,5-dichlorophenyl)-N-methyl-1-propylsulfonylpiperidine-3-carboxamide
CID 86946476
(3R)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384764
(3S)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384770
N',N'-diphenyl-1-propylsulfonylpiperidine-3-carbohydrazide
CID 55752735
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 55664490
N-butyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 55661970
2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid
CID 119205672

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 86889050) is N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is CCCS(=O)(=O)N1CCCC(C(=O)N(Cc2ccc(N(C)C)cc2)CC(F)(F)F)C1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is ZFXLHBQJBHVUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O3S/c1-4-12-30(28,29)26-11-5-6-17(14-26)19(27)25(15-20(21,22)23)13-16-7-9-18(10-8-16)24(2)3/h7-10,17H,4-6,11-15H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 86889050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).