tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C22H31F2N5O3 — CID 170742076

IUPACtert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1N1C[C@@H](CC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C22H31F2N5O3/c1-6-15-17(8-7-16(25-15)20-18(12-30)28(5)27-26-20)29-11-14(10-22(23,24)13-29)9-19(31)32-21(2,3)4/h7-8,14,30H,6,9-13H2,1-5H3/t14-/m0/s1
InChIKeyLYIVRLUAGKHINB-AWEZNQCLSA-N
MW451.52 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 170742076) has the molecular formula C22H31F2N5O3 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID170742076
Molecular FormulaC22H31F2N5O3
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Nametert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1N1C[C@@H](CC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C22H31F2N5O3/c1-6-15-17(8-7-16(25-15)20-18(12-30)28(5)27-26-20)29-11-14(10-22(23,24)13-29)9-19(31)32-21(2,3)4/h7-8,14,30H,6,9-13H2,1-5H3/t14-/m0/s1
InChIKeyLYIVRLUAGKHINB-AWEZNQCLSA-N
XLogP3.13
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 170742076) is tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2CO)ccc1N1C[C@@H](CC(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is LYIVRLUAGKHINB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H31F2N5O3/c1-6-15-17(8-7-16(25-15)20-18(12-30)28(5)27-26-20)29-11-14(10-22(23,24)13-29)9-19(31)32-21(2,3)4/h7-8,14,30H,6,9-13H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 451.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 170742076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).