2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride

C31H31ClFNO3 — CID 68760842

About 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride

2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride (PubChem CID 68760842) has the molecular formula C31H31ClFNO3 and a molecular weight of 520.04 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride
• PubChem CID: 68760842
• Molecular Formula: C31H31ClFNO3
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride
• SMILES: CC(N[C@H]1CC[C@@H](c2ccc(OC(C(=O)O)c3ccccc3F)cc2)C1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C31H30FNO3.ClH/c1-20(26-11-6-8-22-7-2-3-9-27(22)26)33-24-16-13-23(19-24)21-14-17-25(18-15-21)36-30(31(34)35)28-10-4-5-12-29(28)32;/h2-12,14-15,17-18,20,23-24,30,33H,13,16,19H2,1H3,(H,34,35);1H/t20?,23-,24+,30?;/m1./s1
• InChIKey: ZAJPVCAVYGUCNZ-NDHVNHOZSA-N
• XLogP: 7.59
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride?

The IUPAC name of 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride (CID 68760842) is 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride.

What is the SMILES notation for 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride?

The canonical SMILES for 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride is CC(N[C@H]1CC[C@@H](c2ccc(OC(C(=O)O)c3ccccc3F)cc2)C1)c1cccc2ccccc12.Cl.

What is the InChIKey of 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride?

The InChIKey is ZAJPVCAVYGUCNZ-NDHVNHOZSA-N. The full InChI is InChI=1S/C31H30FNO3.ClH/c1-20(26-11-6-8-22-7-2-3-9-27(22)26)33-24-16-13-23(19-24)21-14-17-25(18-15-21)36-30(31(34)35)28-10-4-5-12-29(28)32;/h2-12,14-15,17-18,20,23-24,30,33H,13,16,19H2,1H3,(H,34,35);1H/t20?,23-,24+,30?;/m1./s1.

What are the key properties of 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride?

2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 520.04 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 68760842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).