[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate

C19H22ClF3NO5PS — CID 59837300

IUPAC[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate
SMILESNC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO5PS/c20-17-10-16(31-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-29-30(26,27)28/h1,4-7,9-10,25H,2-3,8,11-12,24H2,(H2,26,27,28)
InChIKeySUZMGLOYOFQNGW-UHFFFAOYSA-N
MW499.88 g/mol
LogP4.63
Rot. Bonds10

About [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate

[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate (PubChem CID 59837300) has the molecular formula C19H22ClF3NO5PS and a molecular weight of 499.88 g/mol. Its IUPAC name is [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate
PubChem CID59837300
Molecular FormulaC19H22ClF3NO5PS
Molecular Weight499.88 g/mol
Exact Mass499.06
IUPAC Name[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate
SMILESNC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO5PS/c20-17-10-16(31-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-29-30(26,27)28/h1,4-7,9-10,25H,2-3,8,11-12,24H2,(H2,26,27,28)
InChIKeySUZMGLOYOFQNGW-UHFFFAOYSA-N
XLogP4.63
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.88
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-[3-chloro-2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206435
2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
[2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
CID 23094208
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
CID 23094222
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol
CID 23094223
(r)-2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methylpentan-1-ol
CID 24880181
[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid
CID 24890323
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
CID 24890499
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25014617

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate?
The IUPAC name of [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate (CID 59837300) is [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate is NC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate?
The InChIKey is SUZMGLOYOFQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3NO5PS/c20-17-10-16(31-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-29-30(26,27)28/h1,4-7,9-10,25H,2-3,8,11-12,24H2,(H2,26,27,28).
What are the key properties of [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate?
[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate has a molecular weight of 499.88 g/mol, XLogP of 4.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate is sourced from PubChem (CID 59837300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).