methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate

C26H32FN3O6 — CID 69107500

IUPACmethyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate
SMILESCCOc1cc(CN(c2nc3cc(OCC(=O)OC)ccc3o2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C26H32FN3O6/c1-4-33-22-12-17(13-23(25(22)27)34-5-2)15-30(18-8-10-28-11-9-18)26-29-20-14-19(6-7-21(20)36-26)35-16-24(31)32-3/h6-7,12-14,18,28H,4-5,8-11,15-16H2,1-3H3
InChIKeyCSSXCOKPEOVSSL-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.07
Rot. Bonds11

About methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate

methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate (PubChem CID 69107500) has the molecular formula C26H32FN3O6 and a molecular weight of 501.56 g/mol. Its IUPAC name is methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate
PubChem CID69107500
Molecular FormulaC26H32FN3O6
Molecular Weight501.56 g/mol
Exact Mass501.23
IUPAC Namemethyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate
SMILESCCOc1cc(CN(c2nc3cc(OCC(=O)OC)ccc3o2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C26H32FN3O6/c1-4-33-22-12-17(13-23(25(22)27)34-5-2)15-30(18-8-10-28-11-9-18)26-29-20-14-19(6-7-21(20)36-26)35-16-24(31)32-3/h6-7,12-14,18,28H,4-5,8-11,15-16H2,1-3H3
InChIKeyCSSXCOKPEOVSSL-UHFFFAOYSA-N
XLogP4.07
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate (CID 69107500) is methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate is CCOc1cc(CN(c2nc3cc(OCC(=O)OC)ccc3o2)C2CCNCC2)cc(OCC)c1F.
What is the InChIKey of methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate?
The InChIKey is CSSXCOKPEOVSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O6/c1-4-33-22-12-17(13-23(25(22)27)34-5-2)15-30(18-8-10-28-11-9-18)26-29-20-14-19(6-7-21(20)36-26)35-16-24(31)32-3/h6-7,12-14,18,28H,4-5,8-11,15-16H2,1-3H3.
What are the key properties of methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate?
methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate has a molecular weight of 501.56 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate is sourced from PubChem (CID 69107500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).