2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride

C22H29Cl2F3NO4PS — CID 23094222

IUPAC2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
SMILESCOP(=O)(CCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)OC.Cl
InChIInChI=1S/C22H28ClF3NO4PS.ClH/c1-30-32(29,31-2)12-11-21(27,15-28)10-4-5-16-8-9-19(14-20(16)23)33-18-7-3-6-17(13-18)22(24,25)26;/h3,6-9,13-14,28H,4-5,10-12,15,27H2,1-2H3;1H
InChIKeyWXTOPFGNAOLDIQ-UHFFFAOYSA-N
MW562.42 g/mol
LogP6.82
Rot. Bonds12

About 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride

2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride (PubChem CID 23094222) has the molecular formula C22H29Cl2F3NO4PS and a molecular weight of 562.42 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
PubChem CID23094222
Molecular FormulaC22H29Cl2F3NO4PS
Molecular Weight562.42 g/mol
Exact Mass561.09
IUPAC Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
SMILESCOP(=O)(CCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)OC.Cl
InChIInChI=1S/C22H28ClF3NO4PS.ClH/c1-30-32(29,31-2)12-11-21(27,15-28)10-4-5-16-8-9-19(14-20(16)23)33-18-7-3-6-17(13-18)22(24,25)26;/h3,6-9,13-14,28H,4-5,10-12,15,27H2,1-2H3;1H
InChIKeyWXTOPFGNAOLDIQ-UHFFFAOYSA-N
XLogP6.82
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride?
The IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride (CID 23094222) is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride is COP(=O)(CCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)OC.Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride?
The InChIKey is WXTOPFGNAOLDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3NO4PS.ClH/c1-30-32(29,31-2)12-11-21(27,15-28)10-4-5-16-8-9-19(14-20(16)23)33-18-7-3-6-17(13-18)22(24,25)26;/h3,6-9,13-14,28H,4-5,10-12,15,27H2,1-2H3;1H.
What are the key properties of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride?
2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride has a molecular weight of 562.42 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride is sourced from PubChem (CID 23094222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).