3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C28H21F5N4O2 — CID 139392366

IUPAC3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCNCC3C4(F)F)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C28H21F5N4O2/c29-27(30)24-14-34-10-9-26(24,27)20-5-1-16(2-6-20)18-11-19(25(38)39)13-22(12-18)37-15-23(35-36-37)17-3-7-21(8-4-17)28(31,32)33/h1-8,11-13,15,24,34H,9-10,14H2,(H,38,39)
InChIKeyPWIGPKJENJKVJM-UHFFFAOYSA-N
MW540.49 g/mol
LogP5.81
Rot. Bonds5

About 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 139392366) has the molecular formula C28H21F5N4O2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID139392366
Molecular FormulaC28H21F5N4O2
Molecular Weight540.49 g/mol
Exact Mass540.16
IUPAC Name3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCNCC3C4(F)F)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C28H21F5N4O2/c29-27(30)24-14-34-10-9-26(24,27)20-5-1-16(2-6-20)18-11-19(25(38)39)13-22(12-18)37-15-23(35-36-37)17-3-7-21(8-4-17)28(31,32)33/h1-8,11-13,15,24,34H,9-10,14H2,(H,38,39)
InChIKeyPWIGPKJENJKVJM-UHFFFAOYSA-N
XLogP5.81
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 139392366) is 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C34CCNCC3C4(F)F)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is PWIGPKJENJKVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N4O2/c29-27(30)24-14-34-10-9-26(24,27)20-5-1-16(2-6-20)18-11-19(25(38)39)13-22(12-18)37-15-23(35-36-37)17-3-7-21(8-4-17)28(31,32)33/h1-8,11-13,15,24,34H,9-10,14H2,(H,38,39).
What are the key properties of 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 540.49 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 139392366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).