1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide

C17H22FN5O3S — CID 26278895

IUPAC1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nn1
InChIInChI=1S/C17H22FN5O3S/c1-12(2)19-17(24)16-11-23(21-20-16)14-6-4-8-22(10-14)27(25,26)15-7-3-5-13(18)9-15/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyWAINKRJSYXSYSC-CQSZACIVSA-N
MW395.46 g/mol
LogP1.58
Rot. Bonds5

About 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide

1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 26278895) has the molecular formula C17H22FN5O3S and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID26278895
Molecular FormulaC17H22FN5O3S
Molecular Weight395.46 g/mol
Exact Mass395.14
IUPAC Name1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nn1
InChIInChI=1S/C17H22FN5O3S/c1-12(2)19-17(24)16-11-23(21-20-16)14-6-4-8-22(10-14)27(25,26)15-7-3-5-13(18)9-15/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyWAINKRJSYXSYSC-CQSZACIVSA-N
XLogP1.58
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10167293, Example 23
CID 132166572
US10167293, Example 25
CID 132166582
US10167293, Example 12
CID 132166607
(8-((3-Fluorophenyl)sulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl)(1H-1,2,3-triazol-5-yl)methanone
CID 132166612
US10167293, Example 15
CID 132166615
US10167293, Example 16
CID 132166633
(1-Benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31769958
[4-(Benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999
1-(cis-4-aminocyclohexyl)-N-ethyl-N-[2-(phenylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 70747048
N-(3-(4-(1H-1,2,3-triazol-1-yl)piperidin-1-yl)-3-oxopropyl)-3-fluorobenzenesulfonamide
CID 76150952
3-fluoro-N-(2-oxo-2-(3-(4-((2-oxopyrrolidin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)ethyl)benzenesulfonamide
CID 91630002
N-(Cyclopropylmethyl)-1-[1-(3-fluorobenzenesulfonyl)azetidin-3-YL]-1H-1,2,3-triazole-4-carboxamide
CID 91911464

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide (CID 26278895) is 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide is CC(C)NC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nn1.
What is the InChIKey of 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is WAINKRJSYXSYSC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22FN5O3S/c1-12(2)19-17(24)16-11-23(21-20-16)14-6-4-8-22(10-14)27(25,26)15-7-3-5-13(18)9-15/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H,19,24)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide?
1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 26278895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).