3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol

C26H14F3NO3 — CID 122519203

IUPAC3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol
SMILESOc1cc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14F3NO3/c27-26(28,29)13-10-14(12-15(31)11-13)30-16-4-1-6-18-22(16)25-23-17(30)5-2-7-19(23)33-21-9-3-8-20(32-18)24(21)25/h1-12,25,31H
InChIKeyZALUFDORFULXNC-UHFFFAOYSA-N
MW445.40 g/mol
LogP7.59
Rot. Bonds1

About 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol

3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol (PubChem CID 122519203) has the molecular formula C26H14F3NO3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol
PubChem CID122519203
Molecular FormulaC26H14F3NO3
Molecular Weight445.40 g/mol
Exact Mass445.09
IUPAC Name3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol
SMILESOc1cc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14F3NO3/c27-26(28,29)13-10-14(12-15(31)11-13)30-16-4-1-6-18-22(16)25-23-17(30)5-2-7-19(23)33-21-9-3-8-20(32-18)24(21)25/h1-12,25,31H
InChIKeyZALUFDORFULXNC-UHFFFAOYSA-N
XLogP7.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol?
The IUPAC name of 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol (CID 122519203) is 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol is Oc1cc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol?
The InChIKey is ZALUFDORFULXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F3NO3/c27-26(28,29)13-10-14(12-15(31)11-13)30-16-4-1-6-18-22(16)25-23-17(30)5-2-7-19(23)33-21-9-3-8-20(32-18)24(21)25/h1-12,25,31H.
What are the key properties of 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol?
3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol has a molecular weight of 445.40 g/mol, XLogP of 7.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 122519203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).