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

C22H27F3N4O — CID 162667452

IUPAC2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCN1C[C@@H](N(C)C(=O)Cc2ccc(N(C)C)cc2)[C@H](c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C22H27F3N4O/c1-27(2)17-8-5-15(6-9-17)11-21(30)29(4)19-14-28(3)13-18(19)16-7-10-20(26-12-16)22(23,24)25/h5-10,12,18-19H,11,13-14H2,1-4H3/t18-,19+/m0/s1
InChIKeyFPSXFSTXZNVUMY-RBUKOAKNSA-N
MW420.48 g/mol
LogP3.27
Rot. Bonds5

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

2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 162667452) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
PubChem CID162667452
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCN1C[C@@H](N(C)C(=O)Cc2ccc(N(C)C)cc2)[C@H](c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C22H27F3N4O/c1-27(2)17-8-5-15(6-9-17)11-21(30)29(4)19-14-28(3)13-18(19)16-7-10-20(26-12-16)22(23,24)25/h5-10,12,18-19H,11,13-14H2,1-4H3/t18-,19+/m0/s1
InChIKeyFPSXFSTXZNVUMY-RBUKOAKNSA-N
XLogP3.27
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide (CID 162667452) is 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide is CN1C[C@@H](N(C)C(=O)Cc2ccc(N(C)C)cc2)[C@H](c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The InChIKey is FPSXFSTXZNVUMY-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-27(2)17-8-5-15(6-9-17)11-21(30)29(4)19-14-28(3)13-18(19)16-7-10-20(26-12-16)22(23,24)25/h5-10,12,18-19H,11,13-14H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 420.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-methyl-N-[(3S,4R)-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 162667452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).