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

C22H31F2N5O4 — CID 67319567

IUPACN-(3-amino-2-hydroxypropyl)-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)NCC(O)CN
InChIInChI=1S/C22H31F2N5O4/c1-14-11-17(4-5-18(14)21(31)26-13-16(30)12-25)32-10-2-3-15-6-8-29(9-7-15)22-27-20(19(23)24)28-33-22/h4-5,11,15-16,19,30H,2-3,6-10,12-13,25H2,1H3,(H,26,31)
InChIKeyVACWENHGHPZIQQ-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.44
Rot. Bonds11

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

N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide (PubChem CID 67319567) has the molecular formula C22H31F2N5O4 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
PubChem CID67319567
Molecular FormulaC22H31F2N5O4
Molecular Weight467.52 g/mol
Exact Mass467.23
IUPAC NameN-(3-amino-2-hydroxypropyl)-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)NCC(O)CN
InChIInChI=1S/C22H31F2N5O4/c1-14-11-17(4-5-18(14)21(31)26-13-16(30)12-25)32-10-2-3-15-6-8-29(9-7-15)22-27-20(19(23)24)28-33-22/h4-5,11,15-16,19,30H,2-3,6-10,12-13,25H2,1H3,(H,26,31)
InChIKeyVACWENHGHPZIQQ-UHFFFAOYSA-N
XLogP2.44
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The IUPAC name of N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide (CID 67319567) is N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The canonical SMILES for N-(3-amino-2-hydroxypropyl)-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)NCC(O)CN.
What is the InChIKey of N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The InChIKey is VACWENHGHPZIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O4/c1-14-11-17(4-5-18(14)21(31)26-13-16(30)12-25)32-10-2-3-15-6-8-29(9-7-15)22-27-20(19(23)24)28-33-22/h4-5,11,15-16,19,30H,2-3,6-10,12-13,25H2,1H3,(H,26,31).
What are the key properties of N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide?
N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide has a molecular weight of 467.52 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide is sourced from PubChem (CID 67319567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).