2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide

C17H22F2N2OS — CID 170718393

IUPAC2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
SMILESCS/C=C/CNC(=O)N1CCC(C)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C17H22F2N2OS/c1-12-4-6-21(17(22)20-5-3-7-23-2)16(8-12)13-9-14(18)11-15(19)10-13/h3,7,9-12,16H,4-6,8H2,1-2H3,(H,20,22)/b7-3+
InChIKeyAXGLTFUDQBKJER-XVNBXDOJSA-N
MW340.44 g/mol
LogP4.32
Rot. Bonds4

About 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide

2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide (PubChem CID 170718393) has the molecular formula C17H22F2N2OS and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
PubChem CID170718393
Molecular FormulaC17H22F2N2OS
Molecular Weight340.44 g/mol
Exact Mass340.14
IUPAC Name2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
SMILESCS/C=C/CNC(=O)N1CCC(C)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C17H22F2N2OS/c1-12-4-6-21(17(22)20-5-3-7-23-2)16(8-12)13-9-14(18)11-15(19)10-13/h3,7,9-12,16H,4-6,8H2,1-2H3,(H,20,22)/b7-3+
InChIKeyAXGLTFUDQBKJER-XVNBXDOJSA-N
XLogP4.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
1-Benzyl-3-{3-[4-(4-fluoro-benzyl)-piperidin-1-yl]-propyl}-urea
CID 22393428
2-ethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 4072352
N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6467378
(S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430571
(S)-4-(2,5-difluorophenyl)-2-(3-(ethylamino)propyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430573
(S)-4-(2,5-difluorophenyl)-2-(3-(2-fluoroethylamino)propyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430574
3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025782
4-(diphenylmethyl)-N-propylpiperazine-1-carboxamide
CID 24820040
N-benzyl-4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 4984504

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The IUPAC name of 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide (CID 170718393) is 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide is CS/C=C/CNC(=O)N1CCC(C)CC1c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The InChIKey is AXGLTFUDQBKJER-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H22F2N2OS/c1-12-4-6-21(17(22)20-5-3-7-23-2)16(8-12)13-9-14(18)11-15(19)10-13/h3,7,9-12,16H,4-6,8H2,1-2H3,(H,20,22)/b7-3+.
What are the key properties of 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide has a molecular weight of 340.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 170718393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).