N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide

C17H22F3N3O2 — CID 120605649

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide
SMILESNCc1cc(NC(=O)CN2CCCCCCC2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O2/c18-17(19,20)13-7-12(10-21)8-14(9-13)22-15(24)11-23-6-4-2-1-3-5-16(23)25/h7-9H,1-6,10-11,21H2,(H,22,24)
InChIKeyGWPSFHOPMRKLEK-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.90
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide (PubChem CID 120605649) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide
PubChem CID120605649
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide
SMILESNCc1cc(NC(=O)CN2CCCCCCC2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O2/c18-17(19,20)13-7-12(10-21)8-14(9-13)22-15(24)11-23-6-4-2-1-3-5-16(23)25/h7-9H,1-6,10-11,21H2,(H,22,24)
InChIKeyGWPSFHOPMRKLEK-UHFFFAOYSA-N
XLogP2.90
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581
N-(3,5-dichlorophenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 110689887
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120605580
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 120605415
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
CID 120605441
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride
CID 120605440
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689931
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
CID 120605625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 120604779
2-(2-oxoazepan-1-yl)-N-[6-(trifluoromethyl)-1H-indazol-3-yl]acetamide
CID 162631038

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide (CID 120605649) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide is NCc1cc(NC(=O)CN2CCCCCCC2=O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide?
The InChIKey is GWPSFHOPMRKLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c18-17(19,20)13-7-12(10-21)8-14(9-13)22-15(24)11-23-6-4-2-1-3-5-16(23)25/h7-9H,1-6,10-11,21H2,(H,22,24).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide has a molecular weight of 357.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide is sourced from PubChem (CID 120605649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).