4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide

C26H37FN4O4 — CID 58354796

IUPAC4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3noc(C(C)(C)F)n3)CC2)ccc1C(=O)N[C@@H]1CCC[C@H]1O
InChIInChI=1S/C26H37FN4O4/c1-17-16-19(9-10-20(17)23(33)28-21-7-4-8-22(21)32)34-15-5-6-18-11-13-31(14-12-18)25-29-24(35-30-25)26(2,3)27/h9-10,16,18,21-22,32H,4-8,11-15H2,1-3H3,(H,28,33)/t21-,22-/m1/s1
InChIKeyAUEMJDHKBSHFJC-FGZHOGPDSA-N
MW488.60 g/mol
LogP4.30
Rot. Bonds9

About 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide

4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide (PubChem CID 58354796) has the molecular formula C26H37FN4O4 and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide
PubChem CID58354796
Molecular FormulaC26H37FN4O4
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3noc(C(C)(C)F)n3)CC2)ccc1C(=O)N[C@@H]1CCC[C@H]1O
InChIInChI=1S/C26H37FN4O4/c1-17-16-19(9-10-20(17)23(33)28-21-7-4-8-22(21)32)34-15-5-6-18-11-13-31(14-12-18)25-29-24(35-30-25)26(2,3)27/h9-10,16,18,21-22,32H,4-8,11-15H2,1-3H3,(H,28,33)/t21-,22-/m1/s1
InChIKeyAUEMJDHKBSHFJC-FGZHOGPDSA-N
XLogP4.30
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide?
The IUPAC name of 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide (CID 58354796) is 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide?
The canonical SMILES for 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3noc(C(C)(C)F)n3)CC2)ccc1C(=O)N[C@@H]1CCC[C@H]1O.
What is the InChIKey of 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide?
The InChIKey is AUEMJDHKBSHFJC-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H37FN4O4/c1-17-16-19(9-10-20(17)23(33)28-21-7-4-8-22(21)32)34-15-5-6-18-11-13-31(14-12-18)25-29-24(35-30-25)26(2,3)27/h9-10,16,18,21-22,32H,4-8,11-15H2,1-3H3,(H,28,33)/t21-,22-/m1/s1.
What are the key properties of 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide?
4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide has a molecular weight of 488.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide is sourced from PubChem (CID 58354796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).