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

C22H24F5N3O — CID 146644288

IUPAC2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H24F5N3O/c1-30(2)17-9-3-14(4-10-17)11-20(31)29-19-13-28-12-18(19)15-5-7-16(8-6-15)21(23,24)22(25,26)27/h3-10,18-19,28H,11-13H2,1-2H3,(H,29,31)/t18-,19+/m0/s1
InChIKeyNOOQHRMQODLTOR-RBUKOAKNSA-N
MW441.44 g/mol
LogP3.82
Rot. Bonds6

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

2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide (PubChem CID 146644288) has the molecular formula C22H24F5N3O and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide
PubChem CID146644288
Molecular FormulaC22H24F5N3O
Molecular Weight441.44 g/mol
Exact Mass441.18
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H24F5N3O/c1-30(2)17-9-3-14(4-10-17)11-20(31)29-19-13-28-12-18(19)15-5-7-16(8-6-15)21(23,24)22(25,26)27/h3-10,18-19,28H,11-13H2,1-2H3,(H,29,31)/t18-,19+/m0/s1
InChIKeyNOOQHRMQODLTOR-RBUKOAKNSA-N
XLogP3.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide (CID 146644288) is 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide is CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is NOOQHRMQODLTOR-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H24F5N3O/c1-30(2)17-9-3-14(4-10-17)11-20(31)29-19-13-28-12-18(19)15-5-7-16(8-6-15)21(23,24)22(25,26)27/h3-10,18-19,28H,11-13H2,1-2H3,(H,29,31)/t18-,19+/m0/s1.
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide?
2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 441.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[(3S,4R)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146644288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).