2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol

C23H23F3N4O4S — CID 147831828

IUPAC2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol
SMILESO=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2ccccc2OCCCCN(CCO)c2cccc1n2
InChIInChI=1S/C23H23F3N4O4S/c24-23(25,26)17-10-11-19-27-22(17)16-6-1-2-7-18(16)34-15-4-3-12-30(13-14-31)20-8-5-9-21(28-20)35(32,33)29-19/h1-2,5-11,31H,3-4,12-15H2,(H,27,29)
InChIKeyHRGCJFHTMHFNAM-UHFFFAOYSA-N
MW508.52 g/mol
LogP3.93
Rot. Bonds2

About 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol

2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol (PubChem CID 147831828) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol.

Molecular Properties

Compound Name2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol
PubChem CID147831828
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol
SMILESO=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2ccccc2OCCCCN(CCO)c2cccc1n2
InChIInChI=1S/C23H23F3N4O4S/c24-23(25,26)17-10-11-19-27-22(17)16-6-1-2-7-18(16)34-15-4-3-12-30(13-14-31)20-8-5-9-21(28-20)35(32,33)29-19/h1-2,5-11,31H,3-4,12-15H2,(H,27,29)
InChIKeyHRGCJFHTMHFNAM-UHFFFAOYSA-N
XLogP3.93
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol?
The IUPAC name of 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol (CID 147831828) is 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol.
What is the SMILES notation for 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol?
The canonical SMILES for 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol is O=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2ccccc2OCCCCN(CCO)c2cccc1n2.
What is the InChIKey of 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol?
The InChIKey is HRGCJFHTMHFNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c24-23(25,26)17-10-11-19-27-22(17)16-6-1-2-7-18(16)34-15-4-3-12-30(13-14-31)20-8-5-9-21(28-20)35(32,33)29-19/h1-2,5-11,31H,3-4,12-15H2,(H,27,29).
What are the key properties of 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol?
2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol has a molecular weight of 508.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[19,19-dioxo-24-(trifluoromethyl)-8-oxa-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanol is sourced from PubChem (CID 147831828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).