2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid

C18H23F2N5O5S — CID 175461622

IUPAC2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COS(C)(=O)=O)ccc1N1CC(CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C18H23F2N5O5S/c1-11-14(25-8-12(6-16(26)27)7-18(19,20)10-25)5-4-13(21-11)17-15(24(2)23-22-17)9-30-31(3,28)29/h4-5,12H,6-10H2,1-3H3,(H,26,27)
InChIKeyNZXLPJIADBHJNC-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.60
Rot. Bonds7

About 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid

2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 175461622) has the molecular formula C18H23F2N5O5S and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID175461622
Molecular FormulaC18H23F2N5O5S
Molecular Weight459.48 g/mol
Exact Mass459.14
IUPAC Name2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COS(C)(=O)=O)ccc1N1CC(CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C18H23F2N5O5S/c1-11-14(25-8-12(6-16(26)27)7-18(19,20)10-25)5-4-13(21-11)17-15(24(2)23-22-17)9-30-31(3,28)29/h4-5,12H,6-10H2,1-3H3,(H,26,27)
InChIKeyNZXLPJIADBHJNC-UHFFFAOYSA-N
XLogP1.60
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729709
ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 162729754
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729939
methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730003
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730017
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730024
Ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730087
Methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 163500384
methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
CID 163735873
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 163746321
(3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 163772660
Ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate
CID 166105548

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (CID 175461622) is 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is Cc1nc(-c2nnn(C)c2COS(C)(=O)=O)ccc1N1CC(CC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is NZXLPJIADBHJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O5S/c1-11-14(25-8-12(6-16(26)27)7-18(19,20)10-25)5-4-13(21-11)17-15(24(2)23-22-17)9-30-31(3,28)29/h4-5,12H,6-10H2,1-3H3,(H,26,27).
What are the key properties of 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 459.48 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 175461622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).