[4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate

C30H23F3N2O2 — CID 101418911

IUPAC[4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)CN1CN2Cc2ccccc21
InChIInChI=1S/C30H23F3N2O2/c1-19-5-4-7-25(29(36)37-24-12-10-23(11-13-24)30(31,32)33)28(19)20-9-14-27-22(15-20)17-35-18-34(27)16-21-6-2-3-8-26(21)35/h2-15H,16-18H2,1H3
InChIKeyAJFUOFNYJMWBBH-UHFFFAOYSA-N
MW500.52 g/mol
LogP7.20
Rot. Bonds3

About [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate

[4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate (PubChem CID 101418911) has the molecular formula C30H23F3N2O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate
PubChem CID101418911
Molecular FormulaC30H23F3N2O2
Molecular Weight500.52 g/mol
Exact Mass500.17
IUPAC Name[4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)CN1CN2Cc2ccccc21
InChIInChI=1S/C30H23F3N2O2/c1-19-5-4-7-25(29(36)37-24-12-10-23(11-13-24)30(31,32)33)28(19)20-9-14-27-22(15-20)17-35-18-34(27)16-21-6-2-3-8-26(21)35/h2-15H,16-18H2,1H3
InChIKeyAJFUOFNYJMWBBH-UHFFFAOYSA-N
XLogP7.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101356514
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CID 102359324
CID 102359324
CID 122400796
CID 122400796
CID 24821263
CID 24821263
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CID 67593557
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CID 173350460
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CID 71720921
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CID 71720922
CID 71720922

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate (CID 101418911) is [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)CN1CN2Cc2ccccc21.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate?
The InChIKey is AJFUOFNYJMWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O2/c1-19-5-4-7-25(29(36)37-24-12-10-23(11-13-24)30(31,32)33)28(19)20-9-14-27-22(15-20)17-35-18-34(27)16-21-6-2-3-8-26(21)35/h2-15H,16-18H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate?
[4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate has a molecular weight of 500.52 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate is sourced from PubChem (CID 101418911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).