ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate

C21H20ClF3N4O5 — CID 124826575

IUPACethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2[C@H]3C[C@@H]([C@H]12)[C@@H]1C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]31
InChIInChI=1S/C21H20ClF3N4O5/c1-2-33-20(32)15-14-9-6-10(16(14)34-28-15)13-12(9)18(30)29(19(13)31)4-3-26-17-11(22)5-8(7-27-17)21(23,24)25/h5,7,9-10,12-14,16H,2-4,6H2,1H3,(H,26,27)/t9-,10+,12+,13+,14-,16-/m1/s1
InChIKeyOXPDVIMGYINVSJ-BNNFPGKKSA-N
MW500.86 g/mol
LogP2.35
Rot. Bonds6

About ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate

ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate (PubChem CID 124826575) has the molecular formula C21H20ClF3N4O5 and a molecular weight of 500.86 g/mol. Its IUPAC name is ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
PubChem CID124826575
Molecular FormulaC21H20ClF3N4O5
Molecular Weight500.86 g/mol
Exact Mass500.11
IUPAC Nameethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2[C@H]3C[C@@H]([C@H]12)[C@@H]1C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]31
InChIInChI=1S/C21H20ClF3N4O5/c1-2-33-20(32)15-14-9-6-10(16(14)34-28-15)13-12(9)18(30)29(19(13)31)4-3-26-17-11(22)5-8(7-27-17)21(23,24)25/h5,7,9-10,12-14,16H,2-4,6H2,1H3,(H,26,27)/t9-,10+,12+,13+,14-,16-/m1/s1
InChIKeyOXPDVIMGYINVSJ-BNNFPGKKSA-N
XLogP2.35
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.86
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate?
The IUPAC name of ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate (CID 124826575) is ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate is CCOC(=O)C1=NO[C@@H]2[C@H]3C[C@@H]([C@H]12)[C@@H]1C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]31.
What is the InChIKey of ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate?
The InChIKey is OXPDVIMGYINVSJ-BNNFPGKKSA-N. The full InChI is InChI=1S/C21H20ClF3N4O5/c1-2-33-20(32)15-14-9-6-10(16(14)34-28-15)13-12(9)18(30)29(19(13)31)4-3-26-17-11(22)5-8(7-27-17)21(23,24)25/h5,7,9-10,12-14,16H,2-4,6H2,1H3,(H,26,27)/t9-,10+,12+,13+,14-,16-/m1/s1.
What are the key properties of ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate?
ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate has a molecular weight of 500.86 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate is sourced from PubChem (CID 124826575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).