2-(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)-4-(trifluoromethyl)phenol

C26H14F3NO3 — CID 122519201

IUPAC2-(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)-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1N1c2cccc3c2C2c4c(cccc4Oc4cccc1c42)O3
InChIInChI=1S/C26H14F3NO3/c27-26(28,29)13-10-11-17(31)16(12-13)30-14-4-1-6-18-22(14)25-23-15(30)5-2-7-19(23)33-21-9-3-8-20(32-18)24(21)25/h1-12,25,31H
InChIKeyVKXWUGRMQMBANM-UHFFFAOYSA-N
MW445.40 g/mol
LogP7.59
Rot. Bonds1

About 2-(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)-4-(trifluoromethyl)phenol

2-(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)-4-(trifluoromethyl)phenol (PubChem CID 122519201) has the molecular formula C26H14F3NO3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-(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)-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(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)-4-(trifluoromethyl)phenol
PubChem CID122519201
Molecular FormulaC26H14F3NO3
Molecular Weight445.40 g/mol
Exact Mass445.09
IUPAC Name2-(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)-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1N1c2cccc3c2C2c4c(cccc4Oc4cccc1c42)O3
InChIInChI=1S/C26H14F3NO3/c27-26(28,29)13-10-11-17(31)16(12-13)30-14-4-1-6-18-22(14)25-23-15(30)5-2-7-19(23)33-21-9-3-8-20(32-18)24(21)25/h1-12,25,31H
InChIKeyVKXWUGRMQMBANM-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 2-(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)-4-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(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)-4-(trifluoromethyl)phenol?
The IUPAC name of 2-(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)-4-(trifluoromethyl)phenol (CID 122519201) is 2-(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)-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(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)-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-(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)-4-(trifluoromethyl)phenol is Oc1ccc(C(F)(F)F)cc1N1c2cccc3c2C2c4c(cccc4Oc4cccc1c42)O3.
What is the InChIKey of 2-(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)-4-(trifluoromethyl)phenol?
The InChIKey is VKXWUGRMQMBANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F3NO3/c27-26(28,29)13-10-11-17(31)16(12-13)30-14-4-1-6-18-22(14)25-23-15(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 2-(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)-4-(trifluoromethyl)phenol?
2-(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)-4-(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 2-(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)-4-(trifluoromethyl)phenol is sourced from PubChem (CID 122519201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).