5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H29F6NO2 — CID 163262243

About 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262243) has the molecular formula C32H29F6NO2 and a molecular weight of 573.58 g/mol. Its IUPAC name is 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262243
• Molecular Formula: C32H29F6NO2
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.21
• IUPAC Name: 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1C(F)(F)F)=C2c1ccc(CC2CN(CCC(F)F)C2)cc1
• InChI: InChI=1S/C32H29F6NO2/c33-27-6-2-5-26(30(27)32(36,37)38)25-4-1-3-22-16-23(31(40)41)11-12-24(22)29(25)21-9-7-19(8-10-21)15-20-17-39(18-20)14-13-28(34)35/h2,5-12,16,20,28H,1,3-4,13-15,17-18H2,(H,40,41)
• InChIKey: CNFKSAXHKWQPSA-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262243) is 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1C(F)(F)F)=C2c1ccc(CC2CN(CCC(F)F)C2)cc1.

What is the InChIKey of 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is CNFKSAXHKWQPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6NO2/c33-27-6-2-5-26(30(27)32(36,37)38)25-4-1-3-22-16-23(31(40)41)11-12-24(22)29(25)21-9-7-19(8-10-21)15-20-17-39(18-20)14-13-28(34)35/h2,5-12,16,20,28H,1,3-4,13-15,17-18H2,(H,40,41).

What are the key properties of 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 573.58 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).