5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide

C12H14F3IN2OS — CID 78948674

IUPAC5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)c1csc(I)c1
InChIInChI=1S/C12H14F3IN2OS/c13-12(14,15)7-18-2-1-8(5-18)4-17-11(19)9-3-10(16)20-6-9/h3,6,8H,1-2,4-5,7H2,(H,17,19)
InChIKeyKBFBGBARCGSCJB-UHFFFAOYSA-N
MW418.22 g/mol
LogP2.97
Rot. Bonds4

About 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide

5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 78948674) has the molecular formula C12H14F3IN2OS and a molecular weight of 418.22 g/mol. Its IUPAC name is 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
PubChem CID78948674
Molecular FormulaC12H14F3IN2OS
Molecular Weight418.22 g/mol
Exact Mass417.98
IUPAC Name5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)c1csc(I)c1
InChIInChI=1S/C12H14F3IN2OS/c13-12(14,15)7-18-2-1-8(5-18)4-17-11(19)9-3-10(16)20-6-9/h3,6,8H,1-2,4-5,7H2,(H,17,19)
InChIKeyKBFBGBARCGSCJB-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide (CID 78948674) is 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide is O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(I)c1.
What is the InChIKey of 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is KBFBGBARCGSCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3IN2OS/c13-12(14,15)7-18-2-1-8(5-18)4-17-11(19)9-3-10(16)20-6-9/h3,6,8H,1-2,4-5,7H2,(H,17,19).
What are the key properties of 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 418.22 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 78948674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).