3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide

C22H24F5N3O6 — CID 142586059

IUPAC3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESO=C(COc1ccc2c(c1)OC(F)(F)O2)NC1CC2(C(=O)NC3CCC(OC(F)(F)F)CN3)CC1C2
InChIInChI=1S/C22H24F5N3O6/c23-21(24,25)34-13-2-4-17(28-9-13)30-19(32)20-6-11(7-20)14(8-20)29-18(31)10-33-12-1-3-15-16(5-12)36-22(26,27)35-15/h1,3,5,11,13-14,17,28H,2,4,6-10H2,(H,29,31)(H,30,32)
InChIKeyYFYUPPVXTOQNDT-UHFFFAOYSA-N
MW521.44 g/mol
LogP2.40
Rot. Bonds7

About 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide

3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 142586059) has the molecular formula C22H24F5N3O6 and a molecular weight of 521.44 g/mol. Its IUPAC name is 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID142586059
Molecular FormulaC22H24F5N3O6
Molecular Weight521.44 g/mol
Exact Mass521.16
IUPAC Name3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESO=C(COc1ccc2c(c1)OC(F)(F)O2)NC1CC2(C(=O)NC3CCC(OC(F)(F)F)CN3)CC1C2
InChIInChI=1S/C22H24F5N3O6/c23-21(24,25)34-13-2-4-17(28-9-13)30-19(32)20-6-11(7-20)14(8-20)29-18(31)10-33-12-1-3-15-16(5-12)36-22(26,27)35-15/h1,3,5,11,13-14,17,28H,2,4,6-10H2,(H,29,31)(H,30,32)
InChIKeyYFYUPPVXTOQNDT-UHFFFAOYSA-N
XLogP2.40
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide with MolForge

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Related Compounds

N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
CID 142585515
N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 155092836
3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154698458
[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 138610777
N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
CID 175811413
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012476
2-(4-chlorophenoxy)-N-[(2R)-4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 170641711
3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 171649053
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenoxy)acetamide
CID 7817876
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[1-ethyl-3-methyl-3-(methylamino)cyclobutyl]acetamide
CID 145398566
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-piperidin-4-yloxyacetamide
CID 167988828
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012825

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide (CID 142586059) is 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide is O=C(COc1ccc2c(c1)OC(F)(F)O2)NC1CC2(C(=O)NC3CCC(OC(F)(F)F)CN3)CC1C2.
What is the InChIKey of 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is YFYUPPVXTOQNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O6/c23-21(24,25)34-13-2-4-17(28-9-13)30-19(32)20-6-11(7-20)14(8-20)29-18(31)10-33-12-1-3-15-16(5-12)36-22(26,27)35-15/h1,3,5,11,13-14,17,28H,2,4,6-10H2,(H,29,31)(H,30,32).
What are the key properties of 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide?
3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 521.44 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 142586059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).