[3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid

C19H22ClF3NO4PS — CID 67288163

IUPAC[3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO4PS/c1-18(24,8-9-29(26,27)28)7-6-12-2-4-14(11-15(12)20)30-17-10-13(19(21,22)23)3-5-16(17)25/h2-5,10-11,25H,6-9,24H2,1H3,(H2,26,27,28)
InChIKeyGSGXXXNACJPPJQ-UHFFFAOYSA-N
MW483.88 g/mol
LogP5.43
Rot. Bonds8

About [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid

[3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid (PubChem CID 67288163) has the molecular formula C19H22ClF3NO4PS and a molecular weight of 483.88 g/mol. Its IUPAC name is [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid
PubChem CID67288163
Molecular FormulaC19H22ClF3NO4PS
Molecular Weight483.88 g/mol
Exact Mass483.06
IUPAC Name[3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO4PS/c1-18(24,8-9-29(26,27)28)7-6-12-2-4-14(11-15(12)20)30-17-10-13(19(21,22)23)3-5-16(17)25/h2-5,10-11,25H,6-9,24H2,1H3,(H2,26,27,28)
InChIKeyGSGXXXNACJPPJQ-UHFFFAOYSA-N
XLogP5.43
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.88
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-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
[(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
[2-Amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
CID 67287984
Amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate
CID 67287985
[(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid
CID 67288161

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid?
The IUPAC name of [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid (CID 67288163) is [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid.
What is the SMILES notation for [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid?
The canonical SMILES for [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid is CC(N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O.
What is the InChIKey of [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid?
The InChIKey is GSGXXXNACJPPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3NO4PS/c1-18(24,8-9-29(26,27)28)7-6-12-2-4-14(11-15(12)20)30-17-10-13(19(21,22)23)3-5-16(17)25/h2-5,10-11,25H,6-9,24H2,1H3,(H2,26,27,28).
What are the key properties of [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid?
[3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid has a molecular weight of 483.88 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid is sourced from PubChem (CID 67288163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).