(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

C20H23F3N4O — CID 155537567

IUPAC(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C20H23F3N4O/c1-27(2)15-6-3-13(4-7-15)9-26-19(28)17-12-24-11-16(17)14-5-8-18(25-10-14)20(21,22)23/h3-8,10,16-17,24H,9,11-12H2,1-2H3,(H,26,28)/t16-,17+/m1/s1
InChIKeyWXLGXMLWEIXZHQ-SJORKVTESA-N
MW392.43 g/mol
LogP2.79
Rot. Bonds5

About (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 155537567) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID155537567
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C20H23F3N4O/c1-27(2)15-6-3-13(4-7-15)9-26-19(28)17-12-24-11-16(17)14-5-8-18(25-10-14)20(21,22)23/h3-8,10,16-17,24H,9,11-12H2,1-2H3,(H,26,28)/t16-,17+/m1/s1
InChIKeyWXLGXMLWEIXZHQ-SJORKVTESA-N
XLogP2.79
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (CID 155537567) is (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is WXLGXMLWEIXZHQ-SJORKVTESA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-27(2)15-6-3-13(4-7-15)9-26-19(28)17-12-24-11-16(17)14-5-8-18(25-10-14)20(21,22)23/h3-8,10,16-17,24H,9,11-12H2,1-2H3,(H,26,28)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[4-(dimethylamino)phenyl]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155537567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).