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

C27H42F3N3O — CID 134815621

IUPACN-[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
SMILESO=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H42F3N3O/c28-27(29,30)23-10-8-19(9-11-23)26(34)31-12-2-4-13-32-15-5-6-20-16-21-17-22(25(20)32)18-33-14-3-1-7-24(21)33/h16,19,21-25H,1-15,17-18H2,(H,31,34)/t19?,21-,22+,23?,24+,25+/m0/s1
InChIKeyZVPWVFUETFFESI-OTZNAKSLSA-N
MW481.65 g/mol
LogP5.15
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]-4-(trifluoromethyl)cyclohexane-1-carboxamide

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 (PubChem CID 134815621) has the molecular formula C27H42F3N3O and a molecular weight of 481.65 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]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

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]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID134815621
Molecular FormulaC27H42F3N3O
Molecular Weight481.65 g/mol
Exact Mass481.33
IUPAC NameN-[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
SMILESO=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H42F3N3O/c28-27(29,30)23-10-8-19(9-11-23)26(34)31-12-2-4-13-32-15-5-6-20-16-21-17-22(25(20)32)18-33-14-3-1-7-24(21)33/h16,19,21-25H,1-15,17-18H2,(H,31,34)/t19?,21-,22+,23?,24+,25+/m0/s1
InChIKeyZVPWVFUETFFESI-OTZNAKSLSA-N
XLogP5.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.15
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'}

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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]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
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]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 134815621) is 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.
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]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
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]-4-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)C1CCC(C(F)(F)F)CC1.
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]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ZVPWVFUETFFESI-OTZNAKSLSA-N. The full InChI is InChI=1S/C27H42F3N3O/c28-27(29,30)23-10-8-19(9-11-23)26(34)31-12-2-4-13-32-15-5-6-20-16-21-17-22(25(20)32)18-33-14-3-1-7-24(21)33/h16,19,21-25H,1-15,17-18H2,(H,31,34)/t19?,21-,22+,23?,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]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
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 has a molecular weight of 481.65 g/mol, XLogP of 5.15, 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]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134815621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).