N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide

C21H22F3N3O — CID 170178506

IUPACN-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide
SMILESCC(=O)/N=C(/c1ccc(C(F)(F)F)nc1CCc1ccccc1)N1CCCC1
InChIInChI=1S/C21H22F3N3O/c1-15(28)25-20(27-13-5-6-14-27)17-10-12-19(21(22,23)24)26-18(17)11-9-16-7-3-2-4-8-16/h2-4,7-8,10,12H,5-6,9,11,13-14H2,1H3/b25-20-
InChIKeyRIMCUCXWVGJNCW-QQTULTPQSA-N
MW389.42 g/mol
LogP4.27
Rot. Bonds4

About N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide

N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide (PubChem CID 170178506) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide.

Molecular Properties

Compound NameN-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide
PubChem CID170178506
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC NameN-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide
SMILESCC(=O)/N=C(/c1ccc(C(F)(F)F)nc1CCc1ccccc1)N1CCCC1
InChIInChI=1S/C21H22F3N3O/c1-15(28)25-20(27-13-5-6-14-27)17-10-12-19(21(22,23)24)26-18(17)11-9-16-7-3-2-4-8-16/h2-4,7-8,10,12H,5-6,9,11,13-14H2,1H3/b25-20-
InChIKeyRIMCUCXWVGJNCW-QQTULTPQSA-N
XLogP4.27
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide?
The IUPAC name of N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide (CID 170178506) is N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide.
What is the SMILES notation for N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide?
The canonical SMILES for N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide is CC(=O)/N=C(/c1ccc(C(F)(F)F)nc1CCc1ccccc1)N1CCCC1.
What is the InChIKey of N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide?
The InChIKey is RIMCUCXWVGJNCW-QQTULTPQSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-15(28)25-20(27-13-5-6-14-27)17-10-12-19(21(22,23)24)26-18(17)11-9-16-7-3-2-4-8-16/h2-4,7-8,10,12H,5-6,9,11,13-14H2,1H3/b25-20-.
What are the key properties of N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide?
N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide has a molecular weight of 389.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide is sourced from PubChem (CID 170178506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).