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

C31H34F3N3O4 — CID 137472468

IUPACtert-butyl (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)(C)C)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(-c2nnc(C(F)F)o2)ccc1CC
InChIInChI=1S/C31H34F3N3O4/c1-6-19-9-10-22(28-35-36-29(40-28)27(33)34)17-24(19)26(38)18(2)16-21-8-7-15-37(30(39)41-31(3,4)5)25(21)20-11-13-23(32)14-12-20/h9-14,17,21,25,27H,2,6-8,15-16H2,1,3-5H3/t21?,25-/m1/s1
InChIKeyKXEJBGKZTGSNNJ-UIDYPRJRSA-N
MW569.62 g/mol
LogP7.89
Rot. Bonds8

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

tert-butyl (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 137472468) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is tert-butyl (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 Nametert-butyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID137472468
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Nametert-butyl (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)(C)C)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(-c2nnc(C(F)F)o2)ccc1CC
InChIInChI=1S/C31H34F3N3O4/c1-6-19-9-10-22(28-35-36-29(40-28)27(33)34)17-24(19)26(38)18(2)16-21-8-7-15-37(30(39)41-31(3,4)5)25(21)20-11-13-23(32)14-12-20/h9-14,17,21,25,27H,2,6-8,15-16H2,1,3-5H3/t21?,25-/m1/s1
InChIKeyKXEJBGKZTGSNNJ-UIDYPRJRSA-N
XLogP7.89
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 57.89
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 tert-butyl (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 tert-butyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate (CID 137472468) is tert-butyl (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 tert-butyl (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 tert-butyl (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)(C)C)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(-c2nnc(C(F)F)o2)ccc1CC.
What is the InChIKey of tert-butyl (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 KXEJBGKZTGSNNJ-UIDYPRJRSA-N. The full InChI is InChI=1S/C31H34F3N3O4/c1-6-19-9-10-22(28-35-36-29(40-28)27(33)34)17-24(19)26(38)18(2)16-21-8-7-15-37(30(39)41-31(3,4)5)25(21)20-11-13-23(32)14-12-20/h9-14,17,21,25,27H,2,6-8,15-16H2,1,3-5H3/t21?,25-/m1/s1.
What are the key properties of tert-butyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl (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 569.62 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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 137472468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).