benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate

C31H32F3N3O5 — CID 140512886

IUPACbenzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
SMILESCC12CN(CCCCCC(=O)OCc3ccccc3)CC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C31H32F3N3O5/c1-29-18-36(14-8-4-7-11-24(38)41-17-20-9-5-3-6-10-20)19-30(2,42-29)26-25(29)27(39)37(28(26)40)22-13-12-21(16-35)23(15-22)31(32,33)34/h3,5-6,9-10,12-13,15,25-26H,4,7-8,11,14,17-19H2,1-2H3/t25-,26?,29?,30?/m0/s1
InChIKeyQNTBMNXRNZQYFR-VBUCQZHJSA-N
MW583.61 g/mol
LogP4.85
Rot. Bonds9

About benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate

benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate (PubChem CID 140512886) has the molecular formula C31H32F3N3O5 and a molecular weight of 583.61 g/mol. Its IUPAC name is benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate.

Molecular Properties

Compound Namebenzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
PubChem CID140512886
Molecular FormulaC31H32F3N3O5
Molecular Weight583.61 g/mol
Exact Mass583.23
IUPAC Namebenzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
SMILESCC12CN(CCCCCC(=O)OCc3ccccc3)CC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C31H32F3N3O5/c1-29-18-36(14-8-4-7-11-24(38)41-17-20-9-5-3-6-10-20)19-30(2,42-29)26-25(29)27(39)37(28(26)40)22-13-12-21(16-35)23(15-22)31(32,33)34/h3,5-6,9-10,12-13,15,25-26H,4,7-8,11,14,17-19H2,1-2H3/t25-,26?,29?,30?/m0/s1
InChIKeyQNTBMNXRNZQYFR-VBUCQZHJSA-N
XLogP4.85
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate?
The IUPAC name of benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate (CID 140512886) is benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate.
What is the SMILES notation for benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate?
The canonical SMILES for benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate is CC12CN(CCCCCC(=O)OCc3ccccc3)CC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12.
What is the InChIKey of benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate?
The InChIKey is QNTBMNXRNZQYFR-VBUCQZHJSA-N. The full InChI is InChI=1S/C31H32F3N3O5/c1-29-18-36(14-8-4-7-11-24(38)41-17-20-9-5-3-6-10-20)19-30(2,42-29)26-25(29)27(39)37(28(26)40)22-13-12-21(16-35)23(15-22)31(32,33)34/h3,5-6,9-10,12-13,15,25-26H,4,7-8,11,14,17-19H2,1-2H3/t25-,26?,29?,30?/m0/s1.
What are the key properties of benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate?
benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate has a molecular weight of 583.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate is sourced from PubChem (CID 140512886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).