ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate

C22H20F3N3O3S — CID 156814615

IUPACethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)sc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H20F3N3O3S/c1-2-30-21(29)18-20(32-19(27-18)14-6-4-3-5-7-14)28-11-10-16(13-28)31-17-9-8-15(12-26-17)22(23,24)25/h3-9,12,16H,2,10-11,13H2,1H3/t16-/m0/s1
InChIKeyMGGQWZITIOLTPW-INIZCTEOSA-N
MW463.48 g/mol
LogP5.06
Rot. Bonds6

About ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 156814615) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID156814615
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Nameethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)sc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H20F3N3O3S/c1-2-30-21(29)18-20(32-19(27-18)14-6-4-3-5-7-14)28-11-10-16(13-28)31-17-9-8-15(12-26-17)22(23,24)25/h3-9,12,16H,2,10-11,13H2,1H3/t16-/m0/s1
InChIKeyMGGQWZITIOLTPW-INIZCTEOSA-N
XLogP5.06
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate (CID 156814615) is ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2)sc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is MGGQWZITIOLTPW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-2-30-21(29)18-20(32-19(27-18)14-6-4-3-5-7-14)28-11-10-16(13-28)31-17-9-8-15(12-26-17)22(23,24)25/h3-9,12,16H,2,10-11,13H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 463.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-5-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156814615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).