4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid

C22H20F3NO2 — CID 124780387

IUPAC4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3c(cccc3C(F)(F)F)[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)16-3-1-2-15-17-13-8-9-14(10-13)18(17)19(26-20(15)16)11-4-6-12(7-5-11)21(27)28/h1-7,13-14,17-19,26H,8-10H2,(H,27,28)/t13-,14-,17+,18+,19-/m0/s1
InChIKeyJEKDKCXMCKGVEY-JCTKKGROSA-N
MW387.40 g/mol
LogP5.70
Rot. Bonds2

About 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid

4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid (PubChem CID 124780387) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
PubChem CID124780387
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3c(cccc3C(F)(F)F)[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)16-3-1-2-15-17-13-8-9-14(10-13)18(17)19(26-20(15)16)11-4-6-12(7-5-11)21(27)28/h1-7,13-14,17-19,26H,8-10H2,(H,27,28)/t13-,14-,17+,18+,19-/m0/s1
InChIKeyJEKDKCXMCKGVEY-JCTKKGROSA-N
XLogP5.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The IUPAC name of 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid (CID 124780387) is 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3c(cccc3C(F)(F)F)[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1.
What is the InChIKey of 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The InChIKey is JEKDKCXMCKGVEY-JCTKKGROSA-N. The full InChI is InChI=1S/C22H20F3NO2/c23-22(24,25)16-3-1-2-15-17-13-8-9-14(10-13)18(17)19(26-20(15)16)11-4-6-12(7-5-11)21(27)28/h1-7,13-14,17-19,26H,8-10H2,(H,27,28)/t13-,14-,17+,18+,19-/m0/s1.
What are the key properties of 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic 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 4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid is sourced from PubChem (CID 124780387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).