[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium

C24H29FNOS+ — CID 7707419

About [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium

[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium (PubChem CID 7707419) has the molecular formula C24H29FNOS+ and a molecular weight of 398.57 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium.

Molecular Properties

• Compound Name: [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium
• PubChem CID: 7707419
• Molecular Formula: C24H29FNOS+
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.19
• IUPAC Name: [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium
• SMILES: CC(C)Oc1ccc([C@@H](CC[NH2+][C@@H](C)c2cccs2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C24H28FNOS/c1-17(2)27-22-12-8-20(9-13-22)23(19-6-10-21(25)11-7-19)14-15-26-18(3)24-5-4-16-28-24/h4-13,16-18,23,26H,14-15H2,1-3H3/p+1/t18-,23-/m0/s1
• InChIKey: KKPWRIIPPOACPR-MBSDFSHPSA-O
• XLogP: 5.52
• TPSA: 25.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium?

The IUPAC name of [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium (CID 7707419) is [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium.

What is the SMILES notation for [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium?

The canonical SMILES for [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium is CC(C)Oc1ccc([C@@H](CC[NH2+][C@@H](C)c2cccs2)c2ccc(F)cc2)cc1.

What is the InChIKey of [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium?

The InChIKey is KKPWRIIPPOACPR-MBSDFSHPSA-O. The full InChI is InChI=1S/C24H28FNOS/c1-17(2)27-22-12-8-20(9-13-22)23(19-6-10-21(25)11-7-19)14-15-26-18(3)24-5-4-16-28-24/h4-13,16-18,23,26H,14-15H2,1-3H3/p+1/t18-,23-/m0/s1.

What are the key properties of [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium?

[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium has a molecular weight of 398.57 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 7707419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).