[4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

C30H22F3N3O4 — CID 101356513

IUPAC[4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C30H22F3N3O4/c1-18-3-2-4-25(29(37)40-24-9-6-22(7-10-24)30(31,32)33)28(18)19-5-11-26-20(13-19)15-34-17-35(26)16-21-14-23(36(38)39)8-12-27(21)34/h2-14H,15-17H2,1H3
InChIKeyZTIVHFDRBKINKQ-UHFFFAOYSA-N
MW545.52 g/mol
LogP7.11
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

[4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (PubChem CID 101356513) has the molecular formula C30H22F3N3O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
PubChem CID101356513
Molecular FormulaC30H22F3N3O4
Molecular Weight545.52 g/mol
Exact Mass545.16
IUPAC Name[4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C30H22F3N3O4/c1-18-3-2-4-25(29(37)40-24-9-6-22(7-10-24)30(31,32)33)28(18)19-5-11-26-20(13-19)15-34-17-35(26)16-21-14-23(36(38)39)8-12-27(21)34/h2-14H,15-17H2,1H3
InChIKeyZTIVHFDRBKINKQ-UHFFFAOYSA-N
XLogP7.11
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (CID 101356513) is [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is Cc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The InChIKey is ZTIVHFDRBKINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O4/c1-18-3-2-4-25(29(37)40-24-9-6-22(7-10-24)30(31,32)33)28(18)19-5-11-26-20(13-19)15-34-17-35(26)16-21-14-23(36(38)39)8-12-27(21)34/h2-14H,15-17H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
[4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate has a molecular weight of 545.52 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is sourced from PubChem (CID 101356513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).