(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H24F3N3O — CID 155510888

IUPAC(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H24F3N3O/c1-27(2)17-9-3-14(4-10-17)11-26-20(28)19-13-25-12-18(19)15-5-7-16(8-6-15)21(22,23)24/h3-10,18-19,25H,11-13H2,1-2H3,(H,26,28)/t18-,19+/m1/s1
InChIKeyJIISCSXXHZUICM-MOPGFXCFSA-N
MW391.44 g/mol
LogP3.39
Rot. Bonds5

About (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 155510888) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID155510888
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H24F3N3O/c1-27(2)17-9-3-14(4-10-17)11-26-20(28)19-13-25-12-18(19)15-5-7-16(8-6-15)21(22,23)24/h3-10,18-19,25H,11-13H2,1-2H3,(H,26,28)/t18-,19+/m1/s1
InChIKeyJIISCSXXHZUICM-MOPGFXCFSA-N
XLogP3.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 155510888) is (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is JIISCSXXHZUICM-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-27(2)17-9-3-14(4-10-17)11-26-20(28)19-13-25-12-18(19)15-5-7-16(8-6-15)21(22,23)24/h3-10,18-19,25H,11-13H2,1-2H3,(H,26,28)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155510888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).