(1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione

C26H26F3N3O4 — CID 131935510

IUPAC(1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione
SMILESO=C1CN2C(=O)[C@]3(CCN(C(=O)CCC(F)(F)F)[C@H]3c3cccc(c3)OCCCN1)c1ccccc12
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)10-9-22(34)31-13-11-25-19-7-1-2-8-20(19)32(24(25)35)16-21(33)30-12-4-14-36-18-6-3-5-17(15-18)23(25)31/h1-3,5-8,15,23H,4,9-14,16H2,(H,30,33)/t23-,25+/m0/s1
InChIKeyZBERFLYFDQRNFI-UKILVPOCSA-N
MW501.51 g/mol
LogP3.49
Rot. Bonds2

About (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione

(1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione (PubChem CID 131935510) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione.

Molecular Properties

Compound Name(1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione
PubChem CID131935510
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name(1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione
SMILESO=C1CN2C(=O)[C@]3(CCN(C(=O)CCC(F)(F)F)[C@H]3c3cccc(c3)OCCCN1)c1ccccc12
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)10-9-22(34)31-13-11-25-19-7-1-2-8-20(19)32(24(25)35)16-21(33)30-12-4-14-36-18-6-3-5-17(15-18)23(25)31/h1-3,5-8,15,23H,4,9-14,16H2,(H,30,33)/t23-,25+/m0/s1
InChIKeyZBERFLYFDQRNFI-UKILVPOCSA-N
XLogP3.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione?
The IUPAC name of (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione (CID 131935510) is (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione.
What is the SMILES notation for (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione?
The canonical SMILES for (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione is O=C1CN2C(=O)[C@]3(CCN(C(=O)CCC(F)(F)F)[C@H]3c3cccc(c3)OCCCN1)c1ccccc12.
What is the InChIKey of (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione?
The InChIKey is ZBERFLYFDQRNFI-UKILVPOCSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)10-9-22(34)31-13-11-25-19-7-1-2-8-20(19)32(24(25)35)16-21(33)30-12-4-14-36-18-6-3-5-17(15-18)23(25)31/h1-3,5-8,15,23H,4,9-14,16H2,(H,30,33)/t23-,25+/m0/s1.
What are the key properties of (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione?
(1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione has a molecular weight of 501.51 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-(4,4,4-trifluorobutanoyl)-11-oxa-4,15,18-triazapentacyclo[16.6.1.16,10.01,5.019,24]hexacosa-6(26),7,9,19,21,23-hexaene-16,25-dione is sourced from PubChem (CID 131935510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).