N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide

C23H33F2N5O3 — CID 67319674

IUPACN-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3nc(C(F)F)no3)CC2)ccc1C(=O)N[C@@H](C)CCN
InChIInChI=1S/C23H33F2N5O3/c1-15-14-18(5-6-19(15)22(31)27-16(2)7-10-26)32-13-3-4-17-8-11-30(12-9-17)23-28-21(20(24)25)29-33-23/h5-6,14,16-17,20H,3-4,7-13,26H2,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyZAFIXLNKTAIWPY-INIZCTEOSA-N
MW465.55 g/mol
LogP3.86
Rot. Bonds11

About N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide

N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide (PubChem CID 67319674) has the molecular formula C23H33F2N5O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
PubChem CID67319674
Molecular FormulaC23H33F2N5O3
Molecular Weight465.55 g/mol
Exact Mass465.26
IUPAC NameN-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3nc(C(F)F)no3)CC2)ccc1C(=O)N[C@@H](C)CCN
InChIInChI=1S/C23H33F2N5O3/c1-15-14-18(5-6-19(15)22(31)27-16(2)7-10-26)32-13-3-4-17-8-11-30(12-9-17)23-28-21(20(24)25)29-33-23/h5-6,14,16-17,20H,3-4,7-13,26H2,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyZAFIXLNKTAIWPY-INIZCTEOSA-N
XLogP3.86
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319567
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354858
4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 67319659
4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 24989778
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 58415171
2-methyl-N-oxo-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 88854142
2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
CID 24986467
4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 76731075
[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 67388871
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 58354776
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
CID 59161816

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The IUPAC name of N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide (CID 67319674) is N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3nc(C(F)F)no3)CC2)ccc1C(=O)N[C@@H](C)CCN.
What is the InChIKey of N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The InChIKey is ZAFIXLNKTAIWPY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H33F2N5O3/c1-15-14-18(5-6-19(15)22(31)27-16(2)7-10-26)32-13-3-4-17-8-11-30(12-9-17)23-28-21(20(24)25)29-33-23/h5-6,14,16-17,20H,3-4,7-13,26H2,1-2H3,(H,27,31)/t16-/m0/s1.
What are the key properties of N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide?
N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide has a molecular weight of 465.55 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide is sourced from PubChem (CID 67319674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).