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

C23H33FN4O4 — CID 58354862

IUPAC4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3noc(C(C)(C)F)n3)CC2)ccc1C(=O)NCCO
InChIInChI=1S/C23H33FN4O4/c1-16-15-18(6-7-19(16)20(30)25-10-13-29)31-14-4-5-17-8-11-28(12-9-17)22-26-21(32-27-22)23(2,3)24/h6-7,15,17,29H,4-5,8-14H2,1-3H3,(H,25,30)
InChIKeyRFCRXXKPISWBJY-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.38
Rot. Bonds10

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

4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide (PubChem CID 58354862) has the molecular formula C23H33FN4O4 and a molecular weight of 448.54 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-(2-hydroxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide
PubChem CID58354862
Molecular FormulaC23H33FN4O4
Molecular Weight448.54 g/mol
Exact Mass448.25
IUPAC Name4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3noc(C(C)(C)F)n3)CC2)ccc1C(=O)NCCO
InChIInChI=1S/C23H33FN4O4/c1-16-15-18(6-7-19(16)20(30)25-10-13-29)31-14-4-5-17-8-11-28(12-9-17)22-26-21(32-27-22)23(2,3)24/h6-7,15,17,29H,4-5,8-14H2,1-3H3,(H,25,30)
InChIKeyRFCRXXKPISWBJY-UHFFFAOYSA-N
XLogP3.38
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.38
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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-methylbenzamide (CID 58354862) is 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3noc(C(C)(C)F)n3)CC2)ccc1C(=O)NCCO.
What is the InChIKey of 4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide?
The InChIKey is RFCRXXKPISWBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O4/c1-16-15-18(6-7-19(16)20(30)25-10-13-29)31-14-4-5-17-8-11-28(12-9-17)22-26-21(32-27-22)23(2,3)24/h6-7,15,17,29H,4-5,8-14H2,1-3H3,(H,25,30).
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-(2-hydroxyethyl)-2-methylbenzamide?
4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide has a molecular weight of 448.54 g/mol, XLogP of 3.38, 10 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-(2-hydroxyethyl)-2-methylbenzamide is sourced from PubChem (CID 58354862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).