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

C18H17BrF3N3O — CID 155533029

IUPAC(3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H17BrF3N3O/c19-13-4-1-11(2-5-13)7-25-17(26)15-10-23-9-14(15)12-3-6-16(24-8-12)18(20,21)22/h1-6,8,14-15,23H,7,9-10H2,(H,25,26)/t14-,15+/m1/s1
InChIKeyURAODCNKCADNNQ-CABCVRRESA-N
MW428.25 g/mol
LogP3.48
Rot. Bonds4

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

(3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 155533029) has the molecular formula C18H17BrF3N3O and a molecular weight of 428.25 g/mol. Its IUPAC name is (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID155533029
Molecular FormulaC18H17BrF3N3O
Molecular Weight428.25 g/mol
Exact Mass427.05
IUPAC Name(3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H17BrF3N3O/c19-13-4-1-11(2-5-13)7-25-17(26)15-10-23-9-14(15)12-3-6-16(24-8-12)18(20,21)22/h1-6,8,14-15,23H,7,9-10H2,(H,25,26)/t14-,15+/m1/s1
InChIKeyURAODCNKCADNNQ-CABCVRRESA-N
XLogP3.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (CID 155533029) is (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(Br)cc1)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is URAODCNKCADNNQ-CABCVRRESA-N. The full InChI is InChI=1S/C18H17BrF3N3O/c19-13-4-1-11(2-5-13)7-25-17(26)15-10-23-9-14(15)12-3-6-16(24-8-12)18(20,21)22/h1-6,8,14-15,23H,7,9-10H2,(H,25,26)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 428.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(4-bromophenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155533029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).