11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene

C26H32F3N3 — CID 67015333

IUPAC11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
SMILESFC(F)(F)C1=C2C(=CNC1)C1CCC(CC3CCCCC3)C3=C1N2C1CCC=CC1=NC3
InChIInChI=1S/C26H32F3N3/c27-26(28,29)21-15-30-13-20-18-11-10-17(12-16-6-2-1-3-7-16)19-14-31-22-8-4-5-9-23(22)32(24(18)19)25(20)21/h4,8,13,16-18,23,30H,1-3,5-7,9-12,14-15H2
InChIKeyYAEIEBTVEVNMNL-UHFFFAOYSA-N
MW443.56 g/mol
LogP6.03
Rot. Bonds2

About 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene

11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene (PubChem CID 67015333) has the molecular formula C26H32F3N3 and a molecular weight of 443.56 g/mol. Its IUPAC name is 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene.

Molecular Properties

Compound Name11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
PubChem CID67015333
Molecular FormulaC26H32F3N3
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Name11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
SMILESFC(F)(F)C1=C2C(=CNC1)C1CCC(CC3CCCCC3)C3=C1N2C1CCC=CC1=NC3
InChIInChI=1S/C26H32F3N3/c27-26(28,29)21-15-30-13-20-18-11-10-17(12-16-6-2-1-3-7-16)19-14-31-22-8-4-5-9-23(22)32(24(18)19)25(20)21/h4,8,13,16-18,23,30H,1-3,5-7,9-12,14-15H2
InChIKeyYAEIEBTVEVNMNL-UHFFFAOYSA-N
XLogP6.03
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The IUPAC name of 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene (CID 67015333) is 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene.
What is the SMILES notation for 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The canonical SMILES for 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene is FC(F)(F)C1=C2C(=CNC1)C1CCC(CC3CCCCC3)C3=C1N2C1CCC=CC1=NC3.
What is the InChIKey of 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The InChIKey is YAEIEBTVEVNMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3/c27-26(28,29)21-15-30-13-20-18-11-10-17(12-16-6-2-1-3-7-16)19-14-31-22-8-4-5-9-23(22)32(24(18)19)25(20)21/h4,8,13,16-18,23,30H,1-3,5-7,9-12,14-15H2.
What are the key properties of 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene has a molecular weight of 443.56 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclohexylmethyl)-3-(trifluoromethyl)-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene is sourced from PubChem (CID 67015333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).