(2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide

C18H24F3IN4O2 — CID 89054276

IUPAC(2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(I)/C=C\C(=C/N)C(F)(F)F)no1
InChIInChI=1S/C18H24F3IN4O2/c1-17(2,3)13-9-15(25-28-13)24-16(27)12-5-4-8-26(12)14(22)7-6-11(10-23)18(19,20)21/h6-7,9-10,12,14H,4-5,8,23H2,1-3H3,(H,24,25,27)/b7-6-,11-10-/t12-,14?/m0/s1
InChIKeyKLCHYQDKXBFEKH-AQWQFORJSA-N
MW512.31 g/mol
LogP4.10
Rot. Bonds5

About (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 89054276) has the molecular formula C18H24F3IN4O2 and a molecular weight of 512.31 g/mol. Its IUPAC name is (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
PubChem CID89054276
Molecular FormulaC18H24F3IN4O2
Molecular Weight512.31 g/mol
Exact Mass512.09
IUPAC Name(2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(I)/C=C\C(=C/N)C(F)(F)F)no1
InChIInChI=1S/C18H24F3IN4O2/c1-17(2,3)13-9-15(25-28-13)24-16(27)12-5-4-8-26(12)14(22)7-6-11(10-23)18(19,20)21/h6-7,9-10,12,14H,4-5,8,23H2,1-3H3,(H,24,25,27)/b7-6-,11-10-/t12-,14?/m0/s1
InChIKeyKLCHYQDKXBFEKH-AQWQFORJSA-N
XLogP4.10
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.31
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide (CID 89054276) is (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(I)/C=C\C(=C/N)C(F)(F)F)no1.
What is the InChIKey of (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is KLCHYQDKXBFEKH-AQWQFORJSA-N. The full InChI is InChI=1S/C18H24F3IN4O2/c1-17(2,3)13-9-15(25-28-13)24-16(27)12-5-4-8-26(12)14(22)7-6-11(10-23)18(19,20)21/h6-7,9-10,12,14H,4-5,8,23H2,1-3H3,(H,24,25,27)/b7-6-,11-10-/t12-,14?/m0/s1.
What are the key properties of (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 512.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2Z,4E)-5-amino-1-iodo-4-(trifluoromethyl)penta-2,4-dienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89054276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).