methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate

C28H28F3N3O4 — CID 152969806

IUPACmethyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC=C(CC1CCCN(C(=O)OC)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(-c2nnc(C(F)F)o2)ccc1CC
InChIInChI=1S/C28H28F3N3O4/c1-4-17-7-8-20(26-32-33-27(38-26)25(30)31)15-22(17)24(35)16(2)14-19-6-5-13-34(28(36)37-3)23(19)18-9-11-21(29)12-10-18/h7-12,15,19,23,25H,2,4-6,13-14H2,1,3H3/t19?,23-/m1/s1
InChIKeyUSGCJMCOLLDYJH-LEQGEALCSA-N
MW527.54 g/mol
LogP6.72
Rot. Bonds8

About methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate

methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 152969806) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID152969806
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Namemethyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC=C(CC1CCCN(C(=O)OC)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(-c2nnc(C(F)F)o2)ccc1CC
InChIInChI=1S/C28H28F3N3O4/c1-4-17-7-8-20(26-32-33-27(38-26)25(30)31)15-22(17)24(35)16(2)14-19-6-5-13-34(28(36)37-3)23(19)18-9-11-21(29)12-10-18/h7-12,15,19,23,25H,2,4-6,13-14H2,1,3H3/t19?,23-/m1/s1
InChIKeyUSGCJMCOLLDYJH-LEQGEALCSA-N
XLogP6.72
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate (CID 152969806) is methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate is C=C(CC1CCCN(C(=O)OC)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(-c2nnc(C(F)F)o2)ccc1CC.
What is the InChIKey of methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is USGCJMCOLLDYJH-LEQGEALCSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-4-17-7-8-20(26-32-33-27(38-26)25(30)31)15-22(17)24(35)16(2)14-19-6-5-13-34(28(36)37-3)23(19)18-9-11-21(29)12-10-18/h7-12,15,19,23,25H,2,4-6,13-14H2,1,3H3/t19?,23-/m1/s1.
What are the key properties of methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate?
methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 527.54 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 152969806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).