N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C29H40F3N3O2 — CID 127051049

IUPACN-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C29H40F3N3O2/c30-29(31,32)37-25-11-9-21(10-12-25)17-27(36)33-13-3-1-4-14-34-16-6-7-22-18-23-19-24(28(22)34)20-35-15-5-2-8-26(23)35/h9-12,18,23-24,26,28H,1-8,13-17,19-20H2,(H,33,36)/t23-,24+,26+,28+/m0/s1
InChIKeyMGNDUAVIKQXEDX-ONRXEWETSA-N
MW519.65 g/mol
LogP5.31
Rot. Bonds9

About N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 127051049) has the molecular formula C29H40F3N3O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID127051049
Molecular FormulaC29H40F3N3O2
Molecular Weight519.65 g/mol
Exact Mass519.31
IUPAC NameN-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C29H40F3N3O2/c30-29(31,32)37-25-11-9-21(10-12-25)17-27(36)33-13-3-1-4-14-34-16-6-7-22-18-23-19-24(28(22)34)20-35-15-5-2-8-26(23)35/h9-12,18,23-24,26,28H,1-8,13-17,19-20H2,(H,33,36)/t23-,24+,26+,28+/m0/s1
InChIKeyMGNDUAVIKQXEDX-ONRXEWETSA-N
XLogP5.31
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 134816035
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285
(1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171364174
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 51953215
N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 47040841
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone
CID 110207022
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 146034854
(1R,2S,9R,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92968904
(1S,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 135639483

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 127051049) is N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1ccc(OC(F)(F)F)cc1)NCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is MGNDUAVIKQXEDX-ONRXEWETSA-N. The full InChI is InChI=1S/C29H40F3N3O2/c30-29(31,32)37-25-11-9-21(10-12-25)17-27(36)33-13-3-1-4-14-34-16-6-7-22-18-23-19-24(28(22)34)20-35-15-5-2-8-26(23)35/h9-12,18,23-24,26,28H,1-8,13-17,19-20H2,(H,33,36)/t23-,24+,26+,28+/m0/s1.
What are the key properties of N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]pentyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 127051049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).