pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C21H25F2N5O3 — CID 155066728

IUPACpentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCCCCCOC(=O)N1CCC(c2nc(-c3ccc4cnn(C(F)F)c4c3)no2)CC1
InChIInChI=1S/C21H25F2N5O3/c1-2-3-4-11-30-21(29)27-9-7-14(8-10-27)19-25-18(26-31-19)15-5-6-16-13-24-28(20(22)23)17(16)12-15/h5-6,12-14,20H,2-4,7-11H2,1H3
InChIKeyGDQMWNAVSSGWEY-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.99
Rot. Bonds7

About pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 155066728) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID155066728
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Namepentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCCCCCOC(=O)N1CCC(c2nc(-c3ccc4cnn(C(F)F)c4c3)no2)CC1
InChIInChI=1S/C21H25F2N5O3/c1-2-3-4-11-30-21(29)27-9-7-14(8-10-27)19-25-18(26-31-19)15-5-6-16-13-24-28(20(22)23)17(16)12-15/h5-6,12-14,20H,2-4,7-11H2,1H3
InChIKeyGDQMWNAVSSGWEY-UHFFFAOYSA-N
XLogP4.99
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(1-methylcyclopropyl) 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 153308090
methyl 4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477500
tert-butyl 4-[3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478013
tert-butyl N-[2-oxo-2-[4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]carbamate
CID 153308155
(1-methylpyrrolidin-2-yl)-[4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 134478198
tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477759
tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane
CID 142338166
5-chloro-N-[2-oxo-2-[4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]pyridine-2-carboxamide
CID 152870328
4-[3-(1-methylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 139003901
1-ethyl-1-methylcyclopropane;4-[3-[1-(1-fluoropropan-2-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 142520868
cyclopropyl-[3-[3-(1-methylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 127868766
tert-butyl N-[4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]carbamate
CID 134477858

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 155066728) is pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CCCCCOC(=O)N1CCC(c2nc(-c3ccc4cnn(C(F)F)c4c3)no2)CC1.
What is the InChIKey of pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is GDQMWNAVSSGWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-2-3-4-11-30-21(29)27-9-7-14(8-10-27)19-25-18(26-31-19)15-5-6-16-13-24-28(20(22)23)17(16)12-15/h5-6,12-14,20H,2-4,7-11H2,1H3.
What are the key properties of pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155066728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).