ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide

C27H36F3N3O3S — CID 169127047

IUPACethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide
SMILESCC.Cc1c(CNC(=O)c2cn(C3CCOCC3)c(=O)cc2SC2CCNCC2)cccc1C(F)(F)F
InChIInChI=1S/C25H30F3N3O3S.C2H6/c1-16-17(3-2-4-21(16)25(26,27)28)14-30-24(33)20-15-31(18-7-11-34-12-8-18)23(32)13-22(20)35-19-5-9-29-10-6-19;1-2/h2-4,13,15,18-19,29H,5-12,14H2,1H3,(H,30,33);1-2H3
InChIKeyUPEBSZJICKSGRU-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.33
Rot. Bonds6

About ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide

ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide (PubChem CID 169127047) has the molecular formula C27H36F3N3O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Nameethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide
PubChem CID169127047
Molecular FormulaC27H36F3N3O3S
Molecular Weight539.66 g/mol
Exact Mass539.24
IUPAC Nameethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide
SMILESCC.Cc1c(CNC(=O)c2cn(C3CCOCC3)c(=O)cc2SC2CCNCC2)cccc1C(F)(F)F
InChIInChI=1S/C25H30F3N3O3S.C2H6/c1-16-17(3-2-4-21(16)25(26,27)28)14-30-24(33)20-15-31(18-7-11-34-12-8-18)23(32)13-22(20)35-19-5-9-29-10-6-19;1-2/h2-4,13,15,18-19,29H,5-12,14H2,1H3,(H,30,33);1-2H3
InChIKeyUPEBSZJICKSGRU-UHFFFAOYSA-N
XLogP5.33
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 169126699
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 169321627
2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165398624
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 175949853
4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126870
3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid
CID 170311747
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide
CID 169321687
N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
CID 170360558
4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169321667
4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126890
tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate
CID 169126708
4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126847

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide?
The IUPAC name of ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide (CID 169127047) is ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide?
The canonical SMILES for ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide is CC.Cc1c(CNC(=O)c2cn(C3CCOCC3)c(=O)cc2SC2CCNCC2)cccc1C(F)(F)F.
What is the InChIKey of ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide?
The InChIKey is UPEBSZJICKSGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S.C2H6/c1-16-17(3-2-4-21(16)25(26,27)28)14-30-24(33)20-15-31(18-7-11-34-12-8-18)23(32)13-22(20)35-19-5-9-29-10-6-19;1-2/h2-4,13,15,18-19,29H,5-12,14H2,1H3,(H,30,33);1-2H3.
What are the key properties of ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide?
ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 169127047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).