[(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H26FN5O3 — CID 86298042

IUPAC[(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccc(C(C)(C)O)c2F)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H26FN5O3/c1-15-8-9-16(32-21-20(24)18(10-11-25-21)23(2,3)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16,31H,8-9,14H2,1-3H3/t15-,16-/m1/s1
InChIKeyGOVJTVJYVXSKKA-HZPDHXFCSA-N
MW439.49 g/mol
LogP3.10
Rot. Bonds5

About [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86298042) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86298042
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name[(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccc(C(C)(C)O)c2F)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H26FN5O3/c1-15-8-9-16(32-21-20(24)18(10-11-25-21)23(2,3)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16,31H,8-9,14H2,1-3H3/t15-,16-/m1/s1
InChIKeyGOVJTVJYVXSKKA-HZPDHXFCSA-N
XLogP3.10
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86298042) is [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2nccc(C(C)(C)O)c2F)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is GOVJTVJYVXSKKA-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-15-8-9-16(32-21-20(24)18(10-11-25-21)23(2,3)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16,31H,8-9,14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 439.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[3-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86298042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).