methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate

C17H20F3N5O5S — CID 122269015

IUPACmethyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc1
InChIInChI=1S/C17H20F3N5O5S/c1-23-14(17(18,19)20)22-25(16(23)27)12-7-9-24(10-8-12)31(28,29)13-5-3-11(4-6-13)21-15(26)30-2/h3-6,12H,7-10H2,1-2H3,(H,21,26)
InChIKeyITTCSEITLNQWCP-UHFFFAOYSA-N
MW463.44 g/mol
LogP1.80
Rot. Bonds4

About methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate

methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 122269015) has the molecular formula C17H20F3N5O5S and a molecular weight of 463.44 g/mol. Its IUPAC name is methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate
PubChem CID122269015
Molecular FormulaC17H20F3N5O5S
Molecular Weight463.44 g/mol
Exact Mass463.11
IUPAC Namemethyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc1
InChIInChI=1S/C17H20F3N5O5S/c1-23-14(17(18,19)20)22-25(16(23)27)12-7-9-24(10-8-12)31(28,29)13-5-3-11(4-6-13)21-15(26)30-2/h3-6,12H,7-10H2,1-2H3,(H,21,26)
InChIKeyITTCSEITLNQWCP-UHFFFAOYSA-N
XLogP1.80
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate with MolForge

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Related Compounds

2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268971
4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122269025
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268992
6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122269029
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268956
methyl N-[4-(4-thiophen-2-ylpiperidin-1-yl)sulfonylphenyl]carbamate
CID 71807064
4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122269009
4-methyl-2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268964
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530
4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268530
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268609
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate (CID 122269015) is methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc1.
What is the InChIKey of methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is ITTCSEITLNQWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O5S/c1-23-14(17(18,19)20)22-25(16(23)27)12-7-9-24(10-8-12)31(28,29)13-5-3-11(4-6-13)21-15(26)30-2/h3-6,12H,7-10H2,1-2H3,(H,21,26).
What are the key properties of methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate?
methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate has a molecular weight of 463.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 122269015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).