N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C21H27F3N4O3 — CID 169215725

IUPACN-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOc1cccc(NC(=O)CN2CC3CC2CN3CCNC(=O)C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C21H27F3N4O3/c1-31-17-4-2-3-14(9-17)26-18(29)13-28-12-15-10-16(28)11-27(15)8-7-25-19(30)20(5-6-20)21(22,23)24/h2-4,9,15-16H,5-8,10-13H2,1H3,(H,25,30)(H,26,29)
InChIKeyCZFPLQCFLYNCPB-UHFFFAOYSA-N
MW440.47 g/mol
LogP1.85
Rot. Bonds8

About N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 169215725) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID169215725
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC NameN-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOc1cccc(NC(=O)CN2CC3CC2CN3CCNC(=O)C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C21H27F3N4O3/c1-31-17-4-2-3-14(9-17)26-18(29)13-28-12-15-10-16(28)11-27(15)8-7-25-19(30)20(5-6-20)21(22,23)24/h2-4,9,15-16H,5-8,10-13H2,1H3,(H,25,30)(H,26,29)
InChIKeyCZFPLQCFLYNCPB-UHFFFAOYSA-N
XLogP1.85
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide
CID 66209423
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 103728804
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774
1-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370579
2-(2-formylpiperidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 62654790
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 62046860
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 21383169
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
N-(3-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)acetamide
CID 63226538
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
N-(3-methoxyphenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35159364

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 169215725) is N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is COc1cccc(NC(=O)CN2CC3CC2CN3CCNC(=O)C2(C(F)(F)F)CC2)c1.
What is the InChIKey of N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is CZFPLQCFLYNCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-31-17-4-2-3-14(9-17)26-18(29)13-28-12-15-10-16(28)11-27(15)8-7-25-19(30)20(5-6-20)21(22,23)24/h2-4,9,15-16H,5-8,10-13H2,1H3,(H,25,30)(H,26,29).
What are the key properties of N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 440.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 169215725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).