trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H30FN5O6 — CID 172813829

IUPACtrans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COC(=O)ON(C)CC(C)F)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C22H30FN5O6/c1-13(23)11-27(3)34-22(31)32-12-18-20(25-26-28(18)4)17-8-9-19(14(2)24-17)33-16-7-5-6-15(10-16)21(29)30/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,29,30)/t13?,15-,16-/m0/s1
InChIKeySNVWUTIIAICGKV-FMYDAXTQSA-N
MW479.51 g/mol
LogP3.07
Rot. Bonds9

About trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 172813829) has the molecular formula C22H30FN5O6 and a molecular weight of 479.51 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID172813829
Molecular FormulaC22H30FN5O6
Molecular Weight479.51 g/mol
Exact Mass479.22
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COC(=O)ON(C)CC(C)F)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C22H30FN5O6/c1-13(23)11-27(3)34-22(31)32-12-18-20(25-26-28(18)4)17-8-9-19(14(2)24-17)33-16-7-5-6-15(10-16)21(29)30/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,29,30)/t13?,15-,16-/m0/s1
InChIKeySNVWUTIIAICGKV-FMYDAXTQSA-N
XLogP3.07
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 172813829) is trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COC(=O)ON(C)CC(C)F)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is SNVWUTIIAICGKV-FMYDAXTQSA-N. The full InChI is InChI=1S/C22H30FN5O6/c1-13(23)11-27(3)34-22(31)32-12-18-20(25-26-28(18)4)17-8-9-19(14(2)24-17)33-16-7-5-6-15(10-16)21(29)30/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,29,30)/t13?,15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 479.51 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172813829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).