[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone

C20H21F2N5O3S — CID 78325031

IUPAC[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C20H21F2N5O3S/c1-13-2-3-15(30-18-10-14(4-6-23-18)29-12-17(21)22)11-26(13)19(28)16-5-9-31-20(16)27-24-7-8-25-27/h4-10,13,15,17H,2-3,11-12H2,1H3/t13-,15-/m1/s1
InChIKeyIKHHGRGIFQXBFV-UKRRQHHQSA-N
MW449.48 g/mol
LogP3.44
Rot. Bonds7

About [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone

[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (PubChem CID 78325031) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
PubChem CID78325031
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C20H21F2N5O3S/c1-13-2-3-15(30-18-10-14(4-6-23-18)29-12-17(21)22)11-26(13)19(28)16-5-9-31-20(16)27-24-7-8-25-27/h4-10,13,15,17H,2-3,11-12H2,1H3/t13-,15-/m1/s1
InChIKeyIKHHGRGIFQXBFV-UKRRQHHQSA-N
XLogP3.44
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (CID 78325031) is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is C[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccsc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The InChIKey is IKHHGRGIFQXBFV-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-13-2-3-15(30-18-10-14(4-6-23-18)29-12-17(21)22)11-26(13)19(28)16-5-9-31-20(16)27-24-7-8-25-27/h4-10,13,15,17H,2-3,11-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone has a molecular weight of 449.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 78325031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).