acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate

C35H35FN4O7 — CID 25123731

IUPACacetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate
SMILESCC(=O)OCOC(=O)C1(C(=O)N2CCC(O)C2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C35H35FN4O7/c1-23(41)45-22-46-34(44)35(33(43)40-16-13-28(42)21-40)14-17-39(18-15-35)20-24-7-9-26(10-8-24)31-37-32(47-38-31)27-11-12-29(30(36)19-27)25-5-3-2-4-6-25/h2-12,19,28,42H,13-18,20-22H2,1H3
InChIKeyXQORUMGROGNZOS-UHFFFAOYSA-N
MW642.68 g/mol
LogP4.45
Rot. Bonds9

About acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate

acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate (PubChem CID 25123731) has the molecular formula C35H35FN4O7 and a molecular weight of 642.68 g/mol. Its IUPAC name is acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate
PubChem CID25123731
Molecular FormulaC35H35FN4O7
Molecular Weight642.68 g/mol
Exact Mass642.25
IUPAC Nameacetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate
SMILESCC(=O)OCOC(=O)C1(C(=O)N2CCC(O)C2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C35H35FN4O7/c1-23(41)45-22-46-34(44)35(33(43)40-16-13-28(42)21-40)14-17-39(18-15-35)20-24-7-9-26(10-8-24)31-37-32(47-38-31)27-11-12-29(30(36)19-27)25-5-3-2-4-6-25/h2-12,19,28,42H,13-18,20-22H2,1H3
InChIKeyXQORUMGROGNZOS-UHFFFAOYSA-N
XLogP4.45
TPSA135.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.68
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate?
The IUPAC name of acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate (CID 25123731) is acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate is CC(=O)OCOC(=O)C1(C(=O)N2CCC(O)C2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.
What is the InChIKey of acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate?
The InChIKey is XQORUMGROGNZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O7/c1-23(41)45-22-46-34(44)35(33(43)40-16-13-28(42)21-40)14-17-39(18-15-35)20-24-7-9-26(10-8-24)31-37-32(47-38-31)27-11-12-29(30(36)19-27)25-5-3-2-4-6-25/h2-12,19,28,42H,13-18,20-22H2,1H3.
What are the key properties of acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate?
acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 25123731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).