N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide

C20H27FN4O4 — CID 145398519

IUPACN-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide
SMILESCc1ccc(OCC(=O)NC23CC(NC(=O)COC4CCN(C)N4)(C2)C3)cc1F
InChIInChI=1S/C20H27FN4O4/c1-13-3-4-14(7-15(13)21)28-8-16(26)22-19-10-20(11-19,12-19)23-17(27)9-29-18-5-6-25(2)24-18/h3-4,7,18,24H,5-6,8-12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyRJEBYCADKMQRMB-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.60
Rot. Bonds8

About N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide

N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide (PubChem CID 145398519) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide
PubChem CID145398519
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC NameN-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide
SMILESCc1ccc(OCC(=O)NC23CC(NC(=O)COC4CCN(C)N4)(C2)C3)cc1F
InChIInChI=1S/C20H27FN4O4/c1-13-3-4-14(7-15(13)21)28-8-16(26)22-19-10-20(11-19,12-19)23-17(27)9-29-18-5-6-25(2)24-18/h3-4,7,18,24H,5-6,8-12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyRJEBYCADKMQRMB-UHFFFAOYSA-N
XLogP0.60
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 163611546
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
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
N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 167594459
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 155265185
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-fluoropiperidine-2-carboxamide
CID 138626964
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyclopentyl-1-methylimidazolidine-2-carboxamide
CID 145398755
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide?
The IUPAC name of N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide (CID 145398519) is N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide.
What is the SMILES notation for N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide?
The canonical SMILES for N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide is Cc1ccc(OCC(=O)NC23CC(NC(=O)COC4CCN(C)N4)(C2)C3)cc1F.
What is the InChIKey of N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide?
The InChIKey is RJEBYCADKMQRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-13-3-4-14(7-15(13)21)28-8-16(26)22-19-10-20(11-19,12-19)23-17(27)9-29-18-5-6-25(2)24-18/h3-4,7,18,24H,5-6,8-12H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide?
N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide has a molecular weight of 406.46 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide is sourced from PubChem (CID 145398519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).