N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide

C20H17F2N3O4 — CID 140881073

IUPACN-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2oc(N3CCC(F)(F)CC3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17F2N3O4/c21-20(22)5-7-25(8-6-20)19-24-14-10-13(2-4-15(14)29-19)23-18(26)12-1-3-16-17(9-12)28-11-27-16/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyBXCWIXZQTGJCPT-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.04
Rot. Bonds3

About N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 140881073) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID140881073
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2oc(N3CCC(F)(F)CC3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17F2N3O4/c21-20(22)5-7-25(8-6-20)19-24-14-10-13(2-4-15(14)29-19)23-18(26)12-1-3-16-17(9-12)28-11-27-16/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyBXCWIXZQTGJCPT-UHFFFAOYSA-N
XLogP4.04
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-hydroxypiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881045
N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 140881089
N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881179
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3460045
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1295986
N-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2275912
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 140881038
N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide
CID 178171158
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424
N-[2-(3-morpholin-4-ylazetidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 140881174
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3237758

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 140881073) is N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc2oc(N3CCC(F)(F)CC3)nc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BXCWIXZQTGJCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c21-20(22)5-7-25(8-6-20)19-24-14-10-13(2-4-15(14)29-19)23-18(26)12-1-3-16-17(9-12)28-11-27-16/h1-4,9-10H,5-8,11H2,(H,23,26).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 401.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 140881073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).