benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate

C24H24F4N4O4S2 — CID 161493853

IUPACbenzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1cnc(S(=O)(=O)Cc2cscn2)c(F)c1C(F)(F)F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H24F4N4O4S2/c1-31(18-7-9-32(10-8-18)23(33)36-12-16-5-3-2-4-6-16)19-11-29-22(21(25)20(19)24(26,27)28)38(34,35)14-17-13-37-15-30-17/h2-6,11,13,15,18H,7-10,12,14H2,1H3
InChIKeyWFYHILGWHUNVKA-UHFFFAOYSA-N
MW572.61 g/mol
LogP4.91
Rot. Bonds7

About benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate

benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate (PubChem CID 161493853) has the molecular formula C24H24F4N4O4S2 and a molecular weight of 572.61 g/mol. Its IUPAC name is benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate
PubChem CID161493853
Molecular FormulaC24H24F4N4O4S2
Molecular Weight572.61 g/mol
Exact Mass572.12
IUPAC Namebenzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1cnc(S(=O)(=O)Cc2cscn2)c(F)c1C(F)(F)F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H24F4N4O4S2/c1-31(18-7-9-32(10-8-18)23(33)36-12-16-5-3-2-4-6-16)19-11-29-22(21(25)20(19)24(26,27)28)38(34,35)14-17-13-37-15-30-17/h2-6,11,13,15,18H,7-10,12,14H2,1H3
InChIKeyWFYHILGWHUNVKA-UHFFFAOYSA-N
XLogP4.91
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl 4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
CID 67401817
benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate
CID 18332604
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate
CID 67325989
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 164638289
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate (CID 161493853) is benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate is CN(c1cnc(S(=O)(=O)Cc2cscn2)c(F)c1C(F)(F)F)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate?
The InChIKey is WFYHILGWHUNVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O4S2/c1-31(18-7-9-32(10-8-18)23(33)36-12-16-5-3-2-4-6-16)19-11-29-22(21(25)20(19)24(26,27)28)38(34,35)14-17-13-37-15-30-17/h2-6,11,13,15,18H,7-10,12,14H2,1H3.
What are the key properties of benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate?
benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 572.61 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 161493853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).