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

C23H28F3N3O — CID 155539416

IUPAC(3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H28F3N3O/c1-3-29(4-2)19-11-5-16(6-12-19)13-28-22(30)21-15-27-14-20(21)17-7-9-18(10-8-17)23(24,25)26/h5-12,20-21,27H,3-4,13-15H2,1-2H3,(H,28,30)/t20-,21+/m0/s1
InChIKeyNOBTZUHVRRHRIT-LEWJYISDSA-N
MW419.49 g/mol
LogP4.17
Rot. Bonds7

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

(3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 155539416) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID155539416
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name(3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H28F3N3O/c1-3-29(4-2)19-11-5-16(6-12-19)13-28-22(30)21-15-27-14-20(21)17-7-9-18(10-8-17)23(24,25)26/h5-12,20-21,27H,3-4,13-15H2,1-2H3,(H,28,30)/t20-,21+/m0/s1
InChIKeyNOBTZUHVRRHRIT-LEWJYISDSA-N
XLogP4.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.17
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 (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 155539416) is (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CCN(CC)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is NOBTZUHVRRHRIT-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-3-29(4-2)19-11-5-16(6-12-19)13-28-22(30)21-15-27-14-20(21)17-7-9-18(10-8-17)23(24,25)26/h5-12,20-21,27H,3-4,13-15H2,1-2H3,(H,28,30)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[[4-(diethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155539416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).