methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate

C23H21FN4O5 — CID 52501996

IUPACmethyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21FN4O5/c1-32-21(29)11-5-15-4-10-19(20(13-15)28(30)31)27-12-2-3-17(14-27)23-25-22(26-33-23)16-6-8-18(24)9-7-16/h4-11,13,17H,2-3,12,14H2,1H3/b11-5+/t17-/m0/s1
InChIKeyQJXZUEMKORVLHN-RIWGIVCCSA-N
MW452.44 g/mol
LogP4.35
Rot. Bonds6

About methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate (PubChem CID 52501996) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
PubChem CID52501996
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Namemethyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21FN4O5/c1-32-21(29)11-5-15-4-10-19(20(13-15)28(30)31)27-12-2-3-17(14-27)23-25-22(26-33-23)16-6-8-18(24)9-7-16/h4-11,13,17H,2-3,12,14H2,1H3/b11-5+/t17-/m0/s1
InChIKeyQJXZUEMKORVLHN-RIWGIVCCSA-N
XLogP4.35
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-5-[1-(2-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133284927
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
3-(4-fluorophenyl)-5-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133282045
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 86934501
(E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 86881798
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133282085
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3225907
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903
2-(4-fluorophenyl)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 66618684
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3553771

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate (CID 52501996) is methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is QJXZUEMKORVLHN-RIWGIVCCSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-32-21(29)11-5-15-4-10-19(20(13-15)28(30)31)27-12-2-3-17(14-27)23-25-22(26-33-23)16-6-8-18(24)9-7-16/h4-11,13,17H,2-3,12,14H2,1H3/b11-5+/t17-/m0/s1.
What are the key properties of methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 452.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 52501996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).