[(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone

C42H41F5N10O6 — CID 144697975

IUPAC[(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC[C@@H](Oc2cc(OCC(F)(F)F)ccn2)C1.O=C(c1ccccc1-n1nccn1)N1CCC[C@@H](Oc2cc(OCC(F)F)ccn2)C1
InChIInChI=1S/C21H20F3N5O3.C21H21F2N5O3/c22-21(23,24)14-31-15-7-8-25-19(12-15)32-16-4-3-11-28(13-16)20(30)17-5-1-2-6-18(17)29-26-9-10-27-29;22-19(23)14-30-15-7-8-24-20(12-15)31-16-4-3-11-27(13-16)21(29)17-5-1-2-6-18(17)28-25-9-10-26-28/h1-2,5-10,12,16H,3-4,11,13-14H2;1-2,5-10,12,16,19H,3-4,11,13-14H2/t2*16-/m11/s1
InChIKeyCOOIJFFXRKTTAS-RWVWGXEFSA-N
MW876.84 g/mol
LogP6.28
Rot. Bonds13

About [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone

[(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 144697975) has the molecular formula C42H41F5N10O6 and a molecular weight of 876.84 g/mol. Its IUPAC name is [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone
PubChem CID144697975
Molecular FormulaC42H41F5N10O6
Molecular Weight876.84 g/mol
Exact Mass876.31
IUPAC Name[(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC[C@@H](Oc2cc(OCC(F)(F)F)ccn2)C1.O=C(c1ccccc1-n1nccn1)N1CCC[C@@H](Oc2cc(OCC(F)F)ccn2)C1
InChIInChI=1S/C21H20F3N5O3.C21H21F2N5O3/c22-21(23,24)14-31-15-7-8-25-19(12-15)32-16-4-3-11-28(13-16)20(30)17-5-1-2-6-18(17)29-26-9-10-27-29;22-19(23)14-30-15-7-8-24-20(12-15)31-16-4-3-11-27(13-16)21(29)17-5-1-2-6-18(17)28-25-9-10-26-28/h1-2,5-10,12,16H,3-4,11,13-14H2;1-2,5-10,12,16,19H,3-4,11,13-14H2/t2*16-/m11/s1
InChIKeyCOOIJFFXRKTTAS-RWVWGXEFSA-N
XLogP6.28
TPSA164.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.84
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 144697975) is [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone is O=C(c1ccccc1-n1nccn1)N1CCC[C@@H](Oc2cc(OCC(F)(F)F)ccn2)C1.O=C(c1ccccc1-n1nccn1)N1CCC[C@@H](Oc2cc(OCC(F)F)ccn2)C1.
What is the InChIKey of [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is COOIJFFXRKTTAS-RWVWGXEFSA-N. The full InChI is InChI=1S/C21H20F3N5O3.C21H21F2N5O3/c22-21(23,24)14-31-15-7-8-25-19(12-15)32-16-4-3-11-28(13-16)20(30)17-5-1-2-6-18(17)29-26-9-10-27-29;22-19(23)14-30-15-7-8-24-20(12-15)31-16-4-3-11-27(13-16)21(29)17-5-1-2-6-18(17)28-25-9-10-26-28/h1-2,5-10,12,16H,3-4,11,13-14H2;1-2,5-10,12,16,19H,3-4,11,13-14H2/t2*16-/m11/s1.
What are the key properties of [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone has a molecular weight of 876.84 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 144697975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).