[2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium

C21H23ClF3N2O2S+ — CID 162545595

IUPAC[2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)/[NH+]=C/C(Cc1ccc(Cl)s1)CN1CCCC1
InChIInChI=1S/C21H22ClF3N2O2S/c22-19-8-7-18(30-19)11-16(14-27-9-1-2-10-27)13-26-20(28)12-15-3-5-17(6-4-15)29-21(23,24)25/h3-8,13,16H,1-2,9-12,14H2/p+1/b26-13+
InChIKeyNLWDQMKRKKXTAN-LGJNPRDNSA-O
MW459.94 g/mol
LogP3.48
Rot. Bonds8

About [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium

[2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium (PubChem CID 162545595) has the molecular formula C21H23ClF3N2O2S+ and a molecular weight of 459.94 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
PubChem CID162545595
Molecular FormulaC21H23ClF3N2O2S+
Molecular Weight459.94 g/mol
Exact Mass459.11
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)/[NH+]=C/C(Cc1ccc(Cl)s1)CN1CCCC1
InChIInChI=1S/C21H22ClF3N2O2S/c22-19-8-7-18(30-19)11-16(14-27-9-1-2-10-27)13-26-20(28)12-15-3-5-17(6-4-15)29-21(23,24)25/h3-8,13,16H,1-2,9-12,14H2/p+1/b26-13+
InChIKeyNLWDQMKRKKXTAN-LGJNPRDNSA-O
XLogP3.48
TPSA43.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium (CID 162545595) is [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium is O=C(Cc1ccc(OC(F)(F)F)cc1)/[NH+]=C/C(Cc1ccc(Cl)s1)CN1CCCC1.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium?
The InChIKey is NLWDQMKRKKXTAN-LGJNPRDNSA-O. The full InChI is InChI=1S/C21H22ClF3N2O2S/c22-19-8-7-18(30-19)11-16(14-27-9-1-2-10-27)13-26-20(28)12-15-3-5-17(6-4-15)29-21(23,24)25/h3-8,13,16H,1-2,9-12,14H2/p+1/b26-13+.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium?
[2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium has a molecular weight of 459.94 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium is sourced from PubChem (CID 162545595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).