[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium

C17H14ClF3N3S2+ — CID 6346328

IUPAC[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium
SMILESFC(F)(F)c1cnc(/C(NCc2cccs2)=[NH+]/Cc2cccs2)c(Cl)c1
InChIInChI=1S/C17H13ClF3N3S2/c18-14-7-11(17(19,20)21)8-22-15(14)16(23-9-12-3-1-5-25-12)24-10-13-4-2-6-26-13/h1-8H,9-10H2,(H,23,24)/p+1
InChIKeyFLFUPLHMXBLERI-UHFFFAOYSA-O
MW416.90 g/mol
LogP3.69
Rot. Bonds5

About [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium

[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium (PubChem CID 6346328) has the molecular formula C17H14ClF3N3S2+ and a molecular weight of 416.90 g/mol. Its IUPAC name is [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium
PubChem CID6346328
Molecular FormulaC17H14ClF3N3S2+
Molecular Weight416.90 g/mol
Exact Mass416.03
IUPAC Name[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium
SMILESFC(F)(F)c1cnc(/C(NCc2cccs2)=[NH+]/Cc2cccs2)c(Cl)c1
InChIInChI=1S/C17H13ClF3N3S2/c18-14-7-11(17(19,20)21)8-22-15(14)16(23-9-12-3-1-5-25-12)24-10-13-4-2-6-26-13/h1-8H,9-10H2,(H,23,24)/p+1
InChIKeyFLFUPLHMXBLERI-UHFFFAOYSA-O
XLogP3.69
TPSA38.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2484290
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 9113454
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 4188468
7-chloro-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)benzotriazole-1-carboxamide
CID 58271176
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(thiophen-2-ylmethyl)acetamide
CID 2110784
N'-[3,5-bis(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833843
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
N-(thiophen-2-ylmethyl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
CID 5035064
N-[(6-amino-3-pyridinyl)methyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166319423
3-chloro-N-[(2-methyltriazol-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138023481
5-propan-2-yl-N-(thiophen-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39041012
2-amino-5-chloro-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 114922128

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium (CID 6346328) is [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium is FC(F)(F)c1cnc(/C(NCc2cccs2)=[NH+]/Cc2cccs2)c(Cl)c1.
What is the InChIKey of [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium?
The InChIKey is FLFUPLHMXBLERI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13ClF3N3S2/c18-14-7-11(17(19,20)21)8-22-15(14)16(23-9-12-3-1-5-25-12)24-10-13-4-2-6-26-13/h1-8H,9-10H2,(H,23,24)/p+1.
What are the key properties of [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium?
[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium has a molecular weight of 416.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(thiophen-2-ylmethylamino)methylidene]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 6346328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).