[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium

C20H21ClF3N2O3S+ — CID 147799186

IUPAC[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)/[NH+]=C(\CN1CCCC1)[C@H](O)c1ccc(Cl)s1
InChIInChI=1S/C20H20ClF3N2O3S/c21-17-8-7-16(30-17)19(28)15(12-26-9-1-2-10-26)25-18(27)11-13-3-5-14(6-4-13)29-20(22,23)24/h3-8,19,28H,1-2,9-12H2/p+1/b25-15+/t19-/m0/s1
InChIKeyUOYXCJUTTDOJTF-QVWJKXSPSA-O
MW461.91 g/mol
LogP2.72
Rot. Bonds7

About [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium

[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium (PubChem CID 147799186) has the molecular formula C20H21ClF3N2O3S+ and a molecular weight of 461.91 g/mol. Its IUPAC name is [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
PubChem CID147799186
Molecular FormulaC20H21ClF3N2O3S+
Molecular Weight461.91 g/mol
Exact Mass461.09
IUPAC Name[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)/[NH+]=C(\CN1CCCC1)[C@H](O)c1ccc(Cl)s1
InChIInChI=1S/C20H20ClF3N2O3S/c21-17-8-7-16(30-17)19(28)15(12-26-9-1-2-10-26)25-18(27)11-13-3-5-14(6-4-13)29-20(22,23)24/h3-8,19,28H,1-2,9-12H2/p+1/b25-15+/t19-/m0/s1
InChIKeyUOYXCJUTTDOJTF-QVWJKXSPSA-O
XLogP2.72
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium?
The IUPAC name of [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium (CID 147799186) is [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium.
What is the SMILES notation for [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium?
The canonical SMILES for [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium is O=C(Cc1ccc(OC(F)(F)F)cc1)/[NH+]=C(\CN1CCCC1)[C@H](O)c1ccc(Cl)s1.
What is the InChIKey of [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium?
The InChIKey is UOYXCJUTTDOJTF-QVWJKXSPSA-O. The full InChI is InChI=1S/C20H20ClF3N2O3S/c21-17-8-7-16(30-17)19(28)15(12-26-9-1-2-10-26)25-18(27)11-13-3-5-14(6-4-13)29-20(22,23)24/h3-8,19,28H,1-2,9-12H2/p+1/b25-15+/t19-/m0/s1.
What are the key properties of [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium?
[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium has a molecular weight of 461.91 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium is sourced from PubChem (CID 147799186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).