4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide

C19H26F2N2OS — CID 170718387

IUPAC4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide
SMILESCS/C=C/C(C)NC(=O)N1CCC(CC(F)F)CC1c1ccccc1
InChIInChI=1S/C19H26F2N2OS/c1-14(9-11-25-2)22-19(24)23-10-8-15(13-18(20)21)12-17(23)16-6-4-3-5-7-16/h3-7,9,11,14-15,17-18H,8,10,12-13H2,1-2H3,(H,22,24)/b11-9+
InChIKeyLLAADUSCWNSOOG-PKNBQFBNSA-N
MW368.49 g/mol
LogP5.07
Rot. Bonds6

About 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide

4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide (PubChem CID 170718387) has the molecular formula C19H26F2N2OS and a molecular weight of 368.49 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide
PubChem CID170718387
Molecular FormulaC19H26F2N2OS
Molecular Weight368.49 g/mol
Exact Mass368.17
IUPAC Name4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide
SMILESCS/C=C/C(C)NC(=O)N1CCC(CC(F)F)CC1c1ccccc1
InChIInChI=1S/C19H26F2N2OS/c1-14(9-11-25-2)22-19(24)23-10-8-15(13-18(20)21)12-17(23)16-6-4-3-5-7-16/h3-7,9,11,14-15,17-18H,8,10,12-13H2,1-2H3,(H,22,24)/b11-9+
InChIKeyLLAADUSCWNSOOG-PKNBQFBNSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide with MolForge

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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
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
1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea
CID 146025783
4-(diphenylmethyl)-N-propylpiperazine-1-carboxamide
CID 24820040
N-{[(3S,4R)-1-(2,4-difluorobenzyl)-3-(dimethylamino)hexahydro-4-pyridinyl]methyl}-N'-methylurea
CID 91920983
N-[1-(3-isopropenylphenyl)-1-methylethyl]-4-methyl-1-piperidinecarboxamide
CID 875656
N-[1-(3-isopropenylphenyl)-1-methylethyl]-3-methyl-1-piperidinecarboxamide
CID 2892125
4-benzyl-N-propan-2-ylpiperidine-1-carboxamide
CID 10777770
2-phenyl-N-(3-phenylpropyl)piperidine-1-carboxamide
CID 118398559

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide (CID 170718387) is 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide is CS/C=C/C(C)NC(=O)N1CCC(CC(F)F)CC1c1ccccc1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide?
The InChIKey is LLAADUSCWNSOOG-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H26F2N2OS/c1-14(9-11-25-2)22-19(24)23-10-8-15(13-18(20)21)12-17(23)16-6-4-3-5-7-16/h3-7,9,11,14-15,17-18H,8,10,12-13H2,1-2H3,(H,22,24)/b11-9+.
What are the key properties of 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide?
4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 170718387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).