[(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium

C24H26ClFNO+ — CID 2045527

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium
SMILESCOc1ccc([C@@H](CC[NH2+][C@@H](C)c2ccc(Cl)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25ClFNO/c1-17(18-3-9-21(25)10-4-18)27-16-15-24(19-5-11-22(26)12-6-19)20-7-13-23(28-2)14-8-20/h3-14,17,24,27H,15-16H2,1-2H3/p+1/t17-,24-/m0/s1
InChIKeyNBOHSATYJQEGLE-XDHUDOTRSA-O
MW398.93 g/mol
LogP5.33
Rot. Bonds8

About [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium (PubChem CID 2045527) has the molecular formula C24H26ClFNO+ and a molecular weight of 398.93 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium
PubChem CID2045527
Molecular FormulaC24H26ClFNO+
Molecular Weight398.93 g/mol
Exact Mass398.17
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium
SMILESCOc1ccc([C@@H](CC[NH2+][C@@H](C)c2ccc(Cl)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25ClFNO/c1-17(18-3-9-21(25)10-4-18)27-16-15-24(19-5-11-22(26)12-6-19)20-7-13-23(28-2)14-8-20/h3-14,17,24,27H,15-16H2,1-2H3/p+1/t17-,24-/m0/s1
InChIKeyNBOHSATYJQEGLE-XDHUDOTRSA-O
XLogP5.33
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium with MolForge

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Related Compounds

Tecalcet
CID 158797
Tecalcet Hydrochloride
CID 158796
2-(2,4-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 2247560
(3,4-Dichlorobenzyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846345
(4-Fluorobenzyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846620
3-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(1-phenylethyl)propan-1-amine
CID 3915903
(R)-N-((4''-methoxybiphenyl-3-yl)methyl)-1-(3-methoxyphenyl)ethanamine
CID 49866003
N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 166628347
N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]butan-1-amine
CID 166634151
(3,3-Diphenylpropyl)[2-(4-methoxyphenyl)-1-methylethyl]amine
CID 2846382
3-(2-methoxyphenyl)-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 2945722
N-(2-fluorobenzyl)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 4017415

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium (CID 2045527) is [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium is COc1ccc([C@@H](CC[NH2+][C@@H](C)c2ccc(Cl)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium?
The InChIKey is NBOHSATYJQEGLE-XDHUDOTRSA-O. The full InChI is InChI=1S/C24H25ClFNO/c1-17(18-3-9-21(25)10-4-18)27-16-15-24(19-5-11-22(26)12-6-19)20-7-13-23(28-2)14-8-20/h3-14,17,24,27H,15-16H2,1-2H3/p+1/t17-,24-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium has a molecular weight of 398.93 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium is sourced from PubChem (CID 2045527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).