4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide

C24H27F2N3O4 — CID 170086555

IUPAC4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc(OCC(=O)NC23CCC(C(=O)Nc4ccc(OC(C)(C)F)cn4)(C2)C3)cc1F
InChIInChI=1S/C24H27F2N3O4/c1-15-4-5-16(10-18(15)25)32-12-20(30)29-24-9-8-23(13-24,14-24)21(31)28-19-7-6-17(11-27-19)33-22(2,3)26/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,29,30)(H,27,28,31)
InChIKeyPUXAQFPMQKUYMH-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.06
Rot. Bonds8

About 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide

4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 170086555) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID170086555
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC Name4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc(OCC(=O)NC23CCC(C(=O)Nc4ccc(OC(C)(C)F)cn4)(C2)C3)cc1F
InChIInChI=1S/C24H27F2N3O4/c1-15-4-5-16(10-18(15)25)32-12-20(30)29-24-9-8-23(13-24,14-24)21(31)28-19-7-6-17(11-27-19)33-22(2,3)26/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,29,30)(H,27,28,31)
InChIKeyPUXAQFPMQKUYMH-UHFFFAOYSA-N
XLogP4.06
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[5-(trifluoromethoxy)-2-pyridinyl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 155092527
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-pyridin-2-ylbicyclo[1.1.1]pentane-1-carboxamide
CID 142585993
3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 145398677
N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide
CID 145398519
N-[3-[3-[(6-cyclopropyl-3-pyridinyl)oxymethyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 154979347
N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 142585625
N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 162084237
2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(3-fluoro-4-methylphenoxy)methyl]-1H-imidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 162282428
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide
CID 142586159
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157137589

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide (CID 170086555) is 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide is Cc1ccc(OCC(=O)NC23CCC(C(=O)Nc4ccc(OC(C)(C)F)cn4)(C2)C3)cc1F.
What is the InChIKey of 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is PUXAQFPMQKUYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c1-15-4-5-16(10-18(15)25)32-12-20(30)29-24-9-8-23(13-24,14-24)21(31)28-19-7-6-17(11-27-19)33-22(2,3)26/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,29,30)(H,27,28,31).
What are the key properties of 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide?
4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[5-(2-fluoropropan-2-yloxy)-2-pyridinyl]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 170086555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).