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

C27H35F4N3O — CID 134816035

IUPACN-[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
SMILESO=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H35F4N3O/c28-23-16-19(8-9-22(23)27(29,30)31)26(35)32-10-2-4-11-33-13-5-6-18-14-20-15-21(25(18)33)17-34-12-3-1-7-24(20)34/h8-9,14,16,20-21,24-25H,1-7,10-13,15,17H2,(H,32,35)/t20-,21+,24+,25+/m0/s1
InChIKeyDEHMDMVVAXIPPZ-ZNDGRNAPSA-N
MW493.59 g/mol
LogP5.25
Rot. Bonds6

About 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

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 (PubChem CID 134816035) has the molecular formula C27H35F4N3O and a molecular weight of 493.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID134816035
Molecular FormulaC27H35F4N3O
Molecular Weight493.59 g/mol
Exact Mass493.27
IUPAC NameN-[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
SMILESO=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H35F4N3O/c28-23-16-19(8-9-22(23)27(29,30)31)26(35)32-10-2-4-11-33-13-5-6-18-14-20-15-21(25(18)33)17-34-12-3-1-7-24(20)34/h8-9,14,16,20-21,24-25H,1-7,10-13,15,17H2,(H,32,35)/t20-,21+,24+,25+/m0/s1
InChIKeyDEHMDMVVAXIPPZ-ZNDGRNAPSA-N
XLogP5.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 134815621
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 138987244
N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
CID 118973559
methyl 4-[[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]benzoate
CID 98894235
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171364174
2-(1,3-benzodioxol-5-yloxy)-1-[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 124939373
(1R,2S,9R,10R)-N-cyclopropyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 99981159
(1R,2S,9R,10R)-N-(3-chloro-4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92970698

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is DEHMDMVVAXIPPZ-ZNDGRNAPSA-N. The full InChI is InChI=1S/C27H35F4N3O/c28-23-16-19(8-9-22(23)27(29,30)31)26(35)32-10-2-4-11-33-13-5-6-18-14-20-15-21(25(18)33)17-34-12-3-1-7-24(20)34/h8-9,14,16,20-21,24-25H,1-7,10-13,15,17H2,(H,32,35)/t20-,21+,24+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134816035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).