3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

C22H30FN3O4 — CID 145398677

IUPAC3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCOC1CCC(CNC(=O)C23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)CN1
InChIInChI=1S/C22H30FN3O4/c1-14-3-5-16(7-17(14)23)30-10-18(27)26-22-11-21(12-22,13-22)20(28)25-9-15-4-6-19(29-2)24-8-15/h3,5,7,15,19,24H,4,6,8-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyNVUABUDOYPKEIP-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.64
Rot. Bonds8

About 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 145398677) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID145398677
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCOC1CCC(CNC(=O)C23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)CN1
InChIInChI=1S/C22H30FN3O4/c1-14-3-5-16(7-17(14)23)30-10-18(27)26-22-11-21(12-22,13-22)20(28)25-9-15-4-6-19(29-2)24-8-15/h3,5,7,15,19,24H,4,6,8-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyNVUABUDOYPKEIP-UHFFFAOYSA-N
XLogP1.64
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(1-methylpyrazolidin-3-yl)oxyacetamide
CID 145398519
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 159852424
ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazolidine-4-carboxylate
CID 142586061
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 159517030
4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide
CID 142586348
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
2-(3,4-dimethylphenoxy)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119461053
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 138736201
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-[(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
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 145398677) is 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is COC1CCC(CNC(=O)C23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)CN1.
What is the InChIKey of 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is NVUABUDOYPKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-14-3-5-16(7-17(14)23)30-10-18(27)26-22-11-21(12-22,13-22)20(28)25-9-15-4-6-19(29-2)24-8-15/h3,5,7,15,19,24H,4,6,8-13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-N-[(6-methoxypiperidin-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 145398677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).