2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C30H42F3NO2 — CID 67362419

About 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 67362419) has the molecular formula C30H42F3NO2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
• PubChem CID: 67362419
• Molecular Formula: C30H42F3NO2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.32
• IUPAC Name: 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
• SMILES: O=C(O)C[C@@H]1CC[C@@H](N2CC3(CCCCC3)CC3(CCCCC3)C2)[C@H](c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C30H42F3NO2/c31-30(32,33)24-10-8-23(9-11-24)25-17-22(18-27(35)36)7-12-26(25)34-20-28(13-3-1-4-14-28)19-29(21-34)15-5-2-6-16-29/h8-11,22,25-26H,1-7,12-21H2,(H,35,36)/t22-,25+,26-/m1/s1
• InChIKey: KVLDPCLVJSPUDP-ZSQFBXSQSA-N
• XLogP: 8.04
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 67362419) is 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is O=C(O)C[C@@H]1CC[C@@H](N2CC3(CCCCC3)CC3(CCCCC3)C2)[C@H](c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?

The InChIKey is KVLDPCLVJSPUDP-ZSQFBXSQSA-N. The full InChI is InChI=1S/C30H42F3NO2/c31-30(32,33)24-10-8-23(9-11-24)25-17-22(18-27(35)36)7-12-26(25)34-20-28(13-3-1-4-14-28)19-29(21-34)15-5-2-6-16-29/h8-11,22,25-26H,1-7,12-21H2,(H,35,36)/t22-,25+,26-/m1/s1.

What are the key properties of 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?

2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 505.67 g/mol, XLogP of 8.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 67362419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).