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

C20H24ClF3NO5PS — CID 67287984

IUPAC[2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
SMILESCCCC(N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C20H24ClF3NO5PS/c1-2-8-19(25,12-30-31(27,28)29)9-7-13-3-5-15(11-16(13)21)32-18-10-14(20(22,23)24)4-6-17(18)26/h3-6,10-11,26H,2,7-9,12,25H2,1H3,(H2,27,28,29)
InChIKeyWDHXDLFPOPVGGO-UHFFFAOYSA-N
MW513.90 g/mol
LogP5.76
Rot. Bonds10

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

[2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate (PubChem CID 67287984) has the molecular formula C20H24ClF3NO5PS and a molecular weight of 513.90 g/mol. Its IUPAC name is [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
PubChem CID67287984
Molecular FormulaC20H24ClF3NO5PS
Molecular Weight513.90 g/mol
Exact Mass513.08
IUPAC Name[2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
SMILESCCCC(N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C20H24ClF3NO5PS/c1-2-8-19(25,12-30-31(27,28)29)9-7-13-3-5-15(11-16(13)21)32-18-10-14(20(22,23)24)4-6-17(18)26/h3-6,10-11,26H,2,7-9,12,25H2,1H3,(H2,27,28,29)
InChIKeyWDHXDLFPOPVGGO-UHFFFAOYSA-N
XLogP5.76
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 55.76
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

[(2S)-2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
CID 49869062
[(2R)-2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 178292109
[(2R)-2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pent-4-enyl] dihydrogen phosphate
CID 49869063
[(2S)-2-amino-4-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
CID 49869064
[2-Amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pent-4-enyl] dihydrogen phosphate
CID 49869341
[2-Amino-4-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
CID 49869342
tert-butyl N-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
CID 67286551
tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
CID 67286559
(R)-2-allyl-2-t-butoxycarbonylamino-4-[2-chloro-4-(2-hydroxy-5-trifluoromethylphenylthio)phenyl]butan-1-ol
CID 67286969
tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67286972
[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
CID 67287351
[3-Amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
CID 67287355

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate (CID 67287984) is [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate is CCCC(N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate?
The InChIKey is WDHXDLFPOPVGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3NO5PS/c1-2-8-19(25,12-30-31(27,28)29)9-7-13-3-5-15(11-16(13)21)32-18-10-14(20(22,23)24)4-6-17(18)26/h3-6,10-11,26H,2,7-9,12,25H2,1H3,(H2,27,28,29).
What are the key properties of [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate?
[2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate has a molecular weight of 513.90 g/mol, XLogP of 5.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate is sourced from PubChem (CID 67287984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).