1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide

C17H22FN5O4S — CID 42348901

IUPAC1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nn1
InChIInChI=1S/C17H22FN5O4S/c1-27-10-8-19-17(24)15-12-23(21-20-15)13-5-4-9-22(11-13)28(25,26)16-7-3-2-6-14(16)18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,19,24)/t13-/m1/s1
InChIKeyBELYYHPTHKIXRY-CYBMUJFWSA-N
MW411.46 g/mol
LogP0.82
Rot. Bonds7

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

1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 42348901) has the molecular formula C17H22FN5O4S and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID42348901
Molecular FormulaC17H22FN5O4S
Molecular Weight411.46 g/mol
Exact Mass411.14
IUPAC Name1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nn1
InChIInChI=1S/C17H22FN5O4S/c1-27-10-8-19-17(24)15-12-23(21-20-15)13-5-4-9-22(11-13)28(25,26)16-7-3-2-6-14(16)18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,19,24)/t13-/m1/s1
InChIKeyBELYYHPTHKIXRY-CYBMUJFWSA-N
XLogP0.82
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45233837
1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 25290420
1-[(3R)-1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 26398605
1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 26338863
1-[1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45239626
4-cyclopropyl-1-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124725171
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
1-[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 26337547
1-[(3R)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-(3-hydroxypropyl)triazole-4-carboxamide
CID 26281259
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 45250095
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 45190448
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 42348901) is 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nn1.
What is the InChIKey of 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is BELYYHPTHKIXRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22FN5O4S/c1-27-10-8-19-17(24)15-12-23(21-20-15)13-5-4-9-22(11-13)28(25,26)16-7-3-2-6-14(16)18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,19,24)/t13-/m1/s1.
What are the key properties of 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 42348901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).