(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide

C19H22F3N3OS — CID 155526665

IUPAC(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)s2)cc1
InChIInChI=1S/C19H22F3N3OS/c1-25(2)13-5-3-12(4-6-13)9-24-18(26)15-11-23-10-14(15)16-7-8-17(27-16)19(20,21)22/h3-8,14-15,23H,9-11H2,1-2H3,(H,24,26)/t14-,15-/m0/s1
InChIKeyRSHXYWMXLKRKRS-GJZGRUSLSA-N
MW397.47 g/mol
LogP3.45
Rot. Bonds5

About (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide

(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide (PubChem CID 155526665) has the molecular formula C19H22F3N3OS and a molecular weight of 397.47 g/mol. Its IUPAC name is (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide
PubChem CID155526665
Molecular FormulaC19H22F3N3OS
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)s2)cc1
InChIInChI=1S/C19H22F3N3OS/c1-25(2)13-5-3-12(4-6-13)9-24-18(26)15-11-23-10-14(15)16-7-8-17(27-16)19(20,21)22/h3-8,14-15,23H,9-11H2,1-2H3,(H,24,26)/t14-,15-/m0/s1
InChIKeyRSHXYWMXLKRKRS-GJZGRUSLSA-N
XLogP3.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 25344132
(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98416971
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 62489903
(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120941768
N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide
CID 82909258
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide
CID 115432359
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
N-[4-(4-tert-butylphenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 146596160
1-amino-N-[[4-(dimethylamino)phenyl]methyl]cyclobutane-1-carboxamide
CID 81171925
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide (CID 155526665) is (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)s2)cc1.
What is the InChIKey of (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is RSHXYWMXLKRKRS-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H22F3N3OS/c1-25(2)13-5-3-12(4-6-13)9-24-18(26)15-11-23-10-14(15)16-7-8-17(27-16)19(20,21)22/h3-8,14-15,23H,9-11H2,1-2H3,(H,24,26)/t14-,15-/m0/s1.
What are the key properties of (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide?
(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 397.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155526665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).