2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid

C20H17F3N2O3 — CID 118723220

IUPAC2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1C[C@@H]2C(c3ccccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C20H17F3N2O3/c21-20(22,23)15-7-3-1-5-11(15)17-13-9-25(10-14(13)17)19(28)24-16-8-4-2-6-12(16)18(26)27/h1-8,13-14,17H,9-10H2,(H,24,28)(H,26,27)/t13-,14+,17?
InChIKeyFZHCLIBKRSBMCJ-VMZNBEPHSA-N
MW390.36 g/mol
LogP4.28
Rot. Bonds3

About 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid

2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid (PubChem CID 118723220) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid
PubChem CID118723220
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1C[C@@H]2C(c3ccccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C20H17F3N2O3/c21-20(22,23)15-7-3-1-5-11(15)17-13-9-25(10-14(13)17)19(28)24-16-8-4-2-6-12(16)18(26)27/h1-8,13-14,17H,9-10H2,(H,24,28)(H,26,27)/t13-,14+,17?
InChIKeyFZHCLIBKRSBMCJ-VMZNBEPHSA-N
XLogP4.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid (CID 118723220) is 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)N1C[C@@H]2C(c3ccccc3C(F)(F)F)[C@@H]2C1.
What is the InChIKey of 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid?
The InChIKey is FZHCLIBKRSBMCJ-VMZNBEPHSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c21-20(22,23)15-7-3-1-5-11(15)17-13-9-25(10-14(13)17)19(28)24-16-8-4-2-6-12(16)18(26)27/h1-8,13-14,17H,9-10H2,(H,24,28)(H,26,27)/t13-,14+,17?.
What are the key properties of 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid?
2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid has a molecular weight of 390.36 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118723220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).