2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone

C30H13F9N2O — CID 132934792

IUPAC2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone
SMILESO=C(c1cc2c(C(F)(F)F)c3ccccc3nc2c2ccc3c(C(F)(F)F)cc(-c4ccccc4)nc3c12)C(F)(F)F
InChIInChI=1S/C30H13F9N2O/c31-28(32,33)20-13-22(14-6-2-1-3-7-14)41-26-15(20)10-11-17-23(26)18(27(42)30(37,38)39)12-19-24(29(34,35)36)16-8-4-5-9-21(16)40-25(17)19/h1-13H
InChIKeyULRBCFFEZUQKMH-UHFFFAOYSA-N
MW588.43 g/mol
LogP9.54
Rot. Bonds2

About 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone

2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone (PubChem CID 132934792) has the molecular formula C30H13F9N2O and a molecular weight of 588.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone
PubChem CID132934792
Molecular FormulaC30H13F9N2O
Molecular Weight588.43 g/mol
Exact Mass588.09
IUPAC Name2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone
SMILESO=C(c1cc2c(C(F)(F)F)c3ccccc3nc2c2ccc3c(C(F)(F)F)cc(-c4ccccc4)nc3c12)C(F)(F)F
InChIInChI=1S/C30H13F9N2O/c31-28(32,33)20-13-22(14-6-2-1-3-7-14)41-26-15(20)10-11-17-23(26)18(27(42)30(37,38)39)12-19-24(29(34,35)36)16-8-4-5-9-21(16)40-25(17)19/h1-13H
InChIKeyULRBCFFEZUQKMH-UHFFFAOYSA-N
XLogP9.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.43
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone (CID 132934792) is 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone is O=C(c1cc2c(C(F)(F)F)c3ccccc3nc2c2ccc3c(C(F)(F)F)cc(-c4ccccc4)nc3c12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone?
The InChIKey is ULRBCFFEZUQKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H13F9N2O/c31-28(32,33)20-13-22(14-6-2-1-3-7-14)41-26-15(20)10-11-17-23(26)18(27(42)30(37,38)39)12-19-24(29(34,35)36)16-8-4-5-9-21(16)40-25(17)19/h1-13H.
What are the key properties of 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone?
2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone has a molecular weight of 588.43 g/mol, XLogP of 9.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[17-phenyl-10,19-bis(trifluoromethyl)-3,16-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-13-yl]ethanone is sourced from PubChem (CID 132934792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).