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

C24H29FNOS+ — CID 7707419

IUPAC[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium
SMILESCC(C)Oc1ccc([C@@H](CC[NH2+][C@@H](C)c2cccs2)c2ccc(F)cc2)cc1
InChIInChI=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
InChIKeyKKPWRIIPPOACPR-MBSDFSHPSA-O
MW398.57 g/mol
LogP5.52
Rot. Bonds9

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 CID7707419
Molecular FormulaC24H29FNOS+
Molecular Weight398.57 g/mol
Exact Mass398.19
IUPAC Name[(3R)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium
SMILESCC(C)Oc1ccc([C@@H](CC[NH2+][C@@H](C)c2cccs2)c2ccc(F)cc2)cc1
InChIInChI=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
InChIKeyKKPWRIIPPOACPR-MBSDFSHPSA-O
XLogP5.52
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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).