[[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate

C21H21F4N3O6S — CID 142614075

IUPAC[[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESCc1cccc(OC[C@@H](O)CNCCc2ccc(S(=O)(=O)NOC(=O)C(F)(F)F)cc2F)c1C#N
InChIInChI=1S/C21H21F4N3O6S/c1-13-3-2-4-19(17(13)10-26)33-12-15(29)11-27-8-7-14-5-6-16(9-18(14)22)35(31,32)28-34-20(30)21(23,24)25/h2-6,9,15,27-29H,7-8,11-12H2,1H3/t15-/m0/s1
InChIKeyKEPRXYRJJUBZQE-HNNXBMFYSA-N
MW519.47 g/mol
LogP1.88
Rot. Bonds11

About [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate

[[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 142614075) has the molecular formula C21H21F4N3O6S and a molecular weight of 519.47 g/mol. Its IUPAC name is [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate
PubChem CID142614075
Molecular FormulaC21H21F4N3O6S
Molecular Weight519.47 g/mol
Exact Mass519.11
IUPAC Name[[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESCc1cccc(OC[C@@H](O)CNCCc2ccc(S(=O)(=O)NOC(=O)C(F)(F)F)cc2F)c1C#N
InChIInChI=1S/C21H21F4N3O6S/c1-13-3-2-4-19(17(13)10-26)33-12-15(29)11-27-8-7-14-5-6-16(9-18(14)22)35(31,32)28-34-20(30)21(23,24)25/h2-6,9,15,27-29H,7-8,11-12H2,1H3/t15-/m0/s1
InChIKeyKEPRXYRJJUBZQE-HNNXBMFYSA-N
XLogP1.88
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 142614075) is [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate is Cc1cccc(OC[C@@H](O)CNCCc2ccc(S(=O)(=O)NOC(=O)C(F)(F)F)cc2F)c1C#N.
What is the InChIKey of [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is KEPRXYRJJUBZQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F4N3O6S/c1-13-3-2-4-19(17(13)10-26)33-12-15(29)11-27-8-7-14-5-6-16(9-18(14)22)35(31,32)28-34-20(30)21(23,24)25/h2-6,9,15,27-29H,7-8,11-12H2,1H3/t15-/m0/s1.
What are the key properties of [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate?
[[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 519.47 g/mol, XLogP of 1.88, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142614075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).