(2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone

C22H18F6N2O5 — CID 101066684

IUPAC(2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone
SMILESO=C1NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]12)[C@H]1[C@@H]3C2(C(F)(F)F)OC1(C(F)(F)F)[C@@H]1[C@@H]3C[C@@H]([C@H]4C(=O)NC(=O)[C@@H]34)[C@@H]12
InChIInChI=1S/C22H18F6N2O5/c23-21(24,25)19-11-3-1-4(8-7(3)15(31)29-16(8)32)12(11)20(35-19,22(26,27)28)14-6-2-5(13(14)19)9-10(6)18(34)30-17(9)33/h3-14H,1-2H2,(H,29,31,32)(H,30,33,34)/t3-,4+,5+,6-,7+,8-,9-,10+,11-,12+,13+,14-,19?,20?
InChIKeyYICWVIPUHWZZHN-DCVAXNGOSA-N
MW504.38 g/mol
LogP1.17
Rot. Bonds

About (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone

(2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone (PubChem CID 101066684) has the molecular formula C22H18F6N2O5 and a molecular weight of 504.38 g/mol. Its IUPAC name is (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone.

Molecular Properties

Compound Name(2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone
PubChem CID101066684
Molecular FormulaC22H18F6N2O5
Molecular Weight504.38 g/mol
Exact Mass504.11
IUPAC Name(2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone
SMILESO=C1NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]12)[C@H]1[C@@H]3C2(C(F)(F)F)OC1(C(F)(F)F)[C@@H]1[C@@H]3C[C@@H]([C@H]4C(=O)NC(=O)[C@@H]34)[C@@H]12
InChIInChI=1S/C22H18F6N2O5/c23-21(24,25)19-11-3-1-4(8-7(3)15(31)29-16(8)32)12(11)20(35-19,22(26,27)28)14-6-2-5(13(14)19)9-10(6)18(34)30-17(9)33/h3-14H,1-2H2,(H,29,31,32)(H,30,33,34)/t3-,4+,5+,6-,7+,8-,9-,10+,11-,12+,13+,14-,19?,20?
InChIKeyYICWVIPUHWZZHN-DCVAXNGOSA-N
XLogP1.17
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone?
The IUPAC name of (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone (CID 101066684) is (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone.
What is the SMILES notation for (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone?
The canonical SMILES for (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone is O=C1NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]12)[C@H]1[C@@H]3C2(C(F)(F)F)OC1(C(F)(F)F)[C@@H]1[C@@H]3C[C@@H]([C@H]4C(=O)NC(=O)[C@@H]34)[C@@H]12.
What is the InChIKey of (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone?
The InChIKey is YICWVIPUHWZZHN-DCVAXNGOSA-N. The full InChI is InChI=1S/C22H18F6N2O5/c23-21(24,25)19-11-3-1-4(8-7(3)15(31)29-16(8)32)12(11)20(35-19,22(26,27)28)14-6-2-5(13(14)19)9-10(6)18(34)30-17(9)33/h3-14H,1-2H2,(H,29,31,32)(H,30,33,34)/t3-,4+,5+,6-,7+,8-,9-,10+,11-,12+,13+,14-,19?,20?.
What are the key properties of (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone?
(2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone has a molecular weight of 504.38 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone is sourced from PubChem (CID 101066684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).