benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

C31H30F3NO2 — CID 154308009

IUPACbenzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc13
InChIInChI=1S/C31H30F3NO2/c32-31(33,34)25-13-11-22(12-14-25)23-9-10-24-19-28-26-8-4-5-15-30(26,27(24)18-23)16-17-35(28)29(36)37-20-21-6-2-1-3-7-21/h1-3,6-7,9-14,18,26,28H,4-5,8,15-17,19-20H2/t26-,28+,30+/m0/s1
InChIKeyQSROBDLRITZAQV-CVXIRMMQSA-N
MW505.58 g/mol
LogP7.77
Rot. Bonds3

About benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 154308009) has the molecular formula C31H30F3NO2 and a molecular weight of 505.58 g/mol. Its IUPAC name is benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
PubChem CID154308009
Molecular FormulaC31H30F3NO2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Namebenzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc13
InChIInChI=1S/C31H30F3NO2/c32-31(33,34)25-13-11-22(12-14-25)23-9-10-24-19-28-26-8-4-5-15-30(26,27(24)18-23)16-17-35(28)29(36)37-20-21-6-2-1-3-7-21/h1-3,6-7,9-14,18,26,28H,4-5,8,15-17,19-20H2/t26-,28+,30+/m0/s1
InChIKeyQSROBDLRITZAQV-CVXIRMMQSA-N
XLogP7.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate with MolForge

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Related Compounds

benzyl (9R,10S)-4-pyridin-4-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44826095
benzyl (1S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 131700320
benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
CID 66960845
benzyl (1R,9R,10R)-4-(2-methylpropanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519206
benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 25073840
benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 42608634
benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519194
benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 42608652
benzyl (1S,9R,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 25072296
benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 59315842
benzyl (1R,9R,10R)-4-(propan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519177
benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519176

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The IUPAC name of benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 154308009) is benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.
What is the SMILES notation for benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The canonical SMILES for benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is O=C(OCc1ccccc1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc13.
What is the InChIKey of benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The InChIKey is QSROBDLRITZAQV-CVXIRMMQSA-N. The full InChI is InChI=1S/C31H30F3NO2/c32-31(33,34)25-13-11-22(12-14-25)23-9-10-24-19-28-26-8-4-5-15-30(26,27(24)18-23)16-17-35(28)29(36)37-20-21-6-2-1-3-7-21/h1-3,6-7,9-14,18,26,28H,4-5,8,15-17,19-20H2/t26-,28+,30+/m0/s1.
What are the key properties of benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 154308009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).