(1S,2R,6R,7S,8S,12R)-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-carboxylic acid

C19H16ClF3N4O5 — CID 124780873

IUPAC(1S,2R,6R,7S,8S,12R)-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-carboxylic acid
SMILESO=C(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/C19H16ClF3N4O5/c20-9-3-6(19(21,22)23)5-25-15(9)24-1-2-27-16(28)10-7-4-8(11(10)17(27)29)14-12(7)13(18(30)31)26-32-14/h3,5,7-8,10-12,14H,1-2,4H2,(H,24,25)(H,30,31)/t7-,8+,10+,11-,12-,14-/m1/s1
InChIKeyVHWWMGQZRGACBA-LXXVUHEWSA-N
MW472.81 g/mol
LogP1.87
Rot. Bonds5

About (1S,2R,6R,7S,8S,12R)-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-carboxylic acid

(1S,2R,6R,7S,8S,12R)-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-carboxylic acid (PubChem CID 124780873) has the molecular formula C19H16ClF3N4O5 and a molecular weight of 472.81 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,12R)-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-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S,12R)-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-carboxylic acid
PubChem CID124780873
Molecular FormulaC19H16ClF3N4O5
Molecular Weight472.81 g/mol
Exact Mass472.08
IUPAC Name(1S,2R,6R,7S,8S,12R)-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-carboxylic acid
SMILESO=C(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/C19H16ClF3N4O5/c20-9-3-6(19(21,22)23)5-25-15(9)24-1-2-27-16(28)10-7-4-8(11(10)17(27)29)14-12(7)13(18(30)31)26-32-14/h3,5,7-8,10-12,14H,1-2,4H2,(H,24,25)(H,30,31)/t7-,8+,10+,11-,12-,14-/m1/s1
InChIKeyVHWWMGQZRGACBA-LXXVUHEWSA-N
XLogP1.87
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.81
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8S,12R)-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S,12R)-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-carboxylic acid?
The IUPAC name of (1S,2R,6R,7S,8S,12R)-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-carboxylic acid (CID 124780873) is (1S,2R,6R,7S,8S,12R)-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-carboxylic acid.
What is the SMILES notation for (1S,2R,6R,7S,8S,12R)-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-carboxylic acid?
The canonical SMILES for (1S,2R,6R,7S,8S,12R)-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-carboxylic acid is O=C(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 (1S,2R,6R,7S,8S,12R)-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-carboxylic acid?
The InChIKey is VHWWMGQZRGACBA-LXXVUHEWSA-N. The full InChI is InChI=1S/C19H16ClF3N4O5/c20-9-3-6(19(21,22)23)5-25-15(9)24-1-2-27-16(28)10-7-4-8(11(10)17(27)29)14-12(7)13(18(30)31)26-32-14/h3,5,7-8,10-12,14H,1-2,4H2,(H,24,25)(H,30,31)/t7-,8+,10+,11-,12-,14-/m1/s1.
What are the key properties of (1S,2R,6R,7S,8S,12R)-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-carboxylic acid?
(1S,2R,6R,7S,8S,12R)-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-carboxylic acid has a molecular weight of 472.81 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S,12R)-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-carboxylic acid is sourced from PubChem (CID 124780873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).