4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C30H24F3NO2 — CID 139406761

IUPAC4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCNCC3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H24F3NO2/c31-30(32,33)24-8-1-18(2-9-24)20-5-10-26-21(13-20)14-22(28(35)36)15-27(26)19-3-6-23(7-4-19)29-11-12-34-17-25(29)16-29/h1-10,13-15,25,34H,11-12,16-17H2,(H,35,36)
InChIKeyYIQDGCKGKQJSQK-UHFFFAOYSA-N
MW487.52 g/mol
LogP7.14
Rot. Bonds4

About 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 139406761) has the molecular formula C30H24F3NO2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID139406761
Molecular FormulaC30H24F3NO2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC Name4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCNCC3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H24F3NO2/c31-30(32,33)24-8-1-18(2-9-24)20-5-10-26-21(13-20)14-22(28(35)36)15-27(26)19-3-6-23(7-4-19)29-11-12-34-17-25(29)16-29/h1-10,13-15,25,34H,11-12,16-17H2,(H,35,36)
InChIKeyYIQDGCKGKQJSQK-UHFFFAOYSA-N
XLogP7.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 139406761) is 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C34CCNCC3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is YIQDGCKGKQJSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3NO2/c31-30(32,33)24-8-1-18(2-9-24)20-5-10-26-21(13-20)14-22(28(35)36)15-27(26)19-3-6-23(7-4-19)29-11-12-34-17-25(29)16-29/h1-10,13-15,25,34H,11-12,16-17H2,(H,35,36).
What are the key properties of 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 487.52 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139406761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).