2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide

C21H23F5N4O — CID 162644729

IUPAC2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)C(F)(F)F)nc2)cc1
InChIInChI=1S/C21H23F5N4O/c1-30(2)15-6-3-13(4-7-15)9-19(31)29-17-12-27-11-16(17)14-5-8-18(28-10-14)20(22,23)21(24,25)26/h3-8,10,16-17,27H,9,11-12H2,1-2H3,(H,29,31)/t16-,17+/m0/s1
InChIKeyLBSAERBARRVFRT-DLBZAZTESA-N
MW442.43 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide

2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 162644729) has the molecular formula C21H23F5N4O and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
PubChem CID162644729
Molecular FormulaC21H23F5N4O
Molecular Weight442.43 g/mol
Exact Mass442.18
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)C(F)(F)F)nc2)cc1
InChIInChI=1S/C21H23F5N4O/c1-30(2)15-6-3-13(4-7-15)9-19(31)29-17-12-27-11-16(17)14-5-8-18(28-10-14)20(22,23)21(24,25)26/h3-8,10,16-17,27H,9,11-12H2,1-2H3,(H,29,31)/t16-,17+/m0/s1
InChIKeyLBSAERBARRVFRT-DLBZAZTESA-N
XLogP3.22
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide (CID 162644729) is 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide is CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)C(F)(F)F)nc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The InChIKey is LBSAERBARRVFRT-DLBZAZTESA-N. The full InChI is InChI=1S/C21H23F5N4O/c1-30(2)15-6-3-13(4-7-15)9-19(31)29-17-12-27-11-16(17)14-5-8-18(28-10-14)20(22,23)21(24,25)26/h3-8,10,16-17,27H,9,11-12H2,1-2H3,(H,29,31)/t16-,17+/m0/s1.
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 442.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 162644729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).