(1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid

C24H28F3N3O5 — CID 162555029

IUPAC(1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CN1C(=O)CNC(C(F)(F)F)CCCC/C=C/c1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C24H28F3N3O5/c25-24(26,27)20-9-4-2-1-3-6-15-7-5-8-16-12-29(14-18(15)16)23(34)35-17-10-19(22(32)33)30(13-17)21(31)11-28-20/h3,5-8,17,19-20,28H,1-2,4,9-14H2,(H,32,33)/b6-3+/t17-,19+,20?/m1/s1
InChIKeyNEVZIGRGSTZTJG-KLEONAMWSA-N
MW495.50 g/mol
LogP3.30
Rot. Bonds1

About (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid

(1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid (PubChem CID 162555029) has the molecular formula C24H28F3N3O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid.

Molecular Properties

Compound Name(1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid
PubChem CID162555029
Molecular FormulaC24H28F3N3O5
Molecular Weight495.50 g/mol
Exact Mass495.20
IUPAC Name(1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CN1C(=O)CNC(C(F)(F)F)CCCC/C=C/c1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C24H28F3N3O5/c25-24(26,27)20-9-4-2-1-3-6-15-7-5-8-16-12-29(14-18(15)16)23(34)35-17-10-19(22(32)33)30(13-17)21(31)11-28-20/h3,5-8,17,19-20,28H,1-2,4,9-14H2,(H,32,33)/b6-3+/t17-,19+,20?/m1/s1
InChIKeyNEVZIGRGSTZTJG-KLEONAMWSA-N
XLogP3.30
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid?
The IUPAC name of (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid (CID 162555029) is (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid.
What is the SMILES notation for (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid?
The canonical SMILES for (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CN1C(=O)CNC(C(F)(F)F)CCCC/C=C/c1cccc3c1CN(C3)C(=O)O2.
What is the InChIKey of (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid?
The InChIKey is NEVZIGRGSTZTJG-KLEONAMWSA-N. The full InChI is InChI=1S/C24H28F3N3O5/c25-24(26,27)20-9-4-2-1-3-6-15-7-5-8-16-12-29(14-18(15)16)23(34)35-17-10-19(22(32)33)30(13-17)21(31)11-28-20/h3,5-8,17,19-20,28H,1-2,4,9-14H2,(H,32,33)/b6-3+/t17-,19+,20?/m1/s1.
What are the key properties of (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid?
(1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid has a molecular weight of 495.50 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E,23S)-3,21-dioxo-18-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylic acid is sourced from PubChem (CID 162555029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).