methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate

C18H23F2N5O3 — CID 163735873

IUPACmethyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3CO)nc2C)CC(F)(F)C1
InChIInChI=1S/C18H23F2N5O3/c1-11-14(5-4-13(21-11)17-15(9-26)24(2)23-22-17)25-8-12(6-16(27)28-3)7-18(19,20)10-25/h4-5,12,26H,6-10H2,1-3H3/t12-/m0/s1
InChIKeyLDNNFMZYHLLIAR-LBPRGKRZSA-N
MW395.41 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate

methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 163735873) has the molecular formula C18H23F2N5O3 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID163735873
Molecular FormulaC18H23F2N5O3
Molecular Weight395.41 g/mol
Exact Mass395.18
IUPAC Namemethyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3CO)nc2C)CC(F)(F)C1
InChIInChI=1S/C18H23F2N5O3/c1-11-14(5-4-13(21-11)17-15(9-26)24(2)23-22-17)25-8-12(6-16(27)28-3)7-18(19,20)10-25/h4-5,12,26H,6-10H2,1-3H3/t12-/m0/s1
InChIKeyLDNNFMZYHLLIAR-LBPRGKRZSA-N
XLogP1.70
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate (CID 163735873) is methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate is COC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3CO)nc2C)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is LDNNFMZYHLLIAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23F2N5O3/c1-11-14(5-4-13(21-11)17-15(9-26)24(2)23-22-17)25-8-12(6-16(27)28-3)7-18(19,20)10-25/h4-5,12,26H,6-10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 395.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 163735873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).