(1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

C22H20F3NO2 — CID 124772879

About (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

(1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (PubChem CID 124772879) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
• PubChem CID: 124772879
• Molecular Formula: C22H20F3NO2
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.14
• IUPAC Name: (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2
• InChI: InChI=1S/C22H20F3NO2/c23-22(24,25)15-3-1-2-13(9-15)20-19-12-5-4-11(8-12)18(19)16-10-14(21(27)28)6-7-17(16)26-20/h1-3,6-7,9-12,18-20,26H,4-5,8H2,(H,27,28)/t11-,12-,18-,19+,20-/m0/s1
• InChIKey: KWRGCTBNJCAWIA-ROILNYFKSA-N
• XLogP: 5.70
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.40
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?

The IUPAC name of (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (CID 124772879) is (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.

What is the SMILES notation for (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?

The canonical SMILES for (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2.

What is the InChIKey of (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?

The InChIKey is KWRGCTBNJCAWIA-ROILNYFKSA-N. The full InChI is InChI=1S/C22H20F3NO2/c23-22(24,25)15-3-1-2-13(9-15)20-19-12-5-4-11(8-12)18(19)16-10-14(21(27)28)6-7-17(16)26-20/h1-3,6-7,9-12,18-20,26H,4-5,8H2,(H,27,28)/t11-,12-,18-,19+,20-/m0/s1.

What are the key properties of (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?

(1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid has a molecular weight of 387.40 g/mol, XLogP of 5.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is sourced from PubChem (CID 124772879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).