2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

C20H23F2N3OS — CID 120759094

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESNC[C@@H]1CN(CC(=O)Nc2ccc(SC(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23F2N3OS/c21-20(22)27-17-8-6-16(7-9-17)24-19(26)13-25-11-15(10-23)18(12-25)14-4-2-1-3-5-14/h1-9,15,18,20H,10-13,23H2,(H,24,26)/t15-,18+/m1/s1
InChIKeyIVFVLWBQBATSHO-QAPCUYQASA-N
MW391.49 g/mol
LogP3.61
Rot. Bonds7

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 120759094) has the molecular formula C20H23F2N3OS and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID120759094
Molecular FormulaC20H23F2N3OS
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESNC[C@@H]1CN(CC(=O)Nc2ccc(SC(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23F2N3OS/c21-20(22)27-17-8-6-16(7-9-17)24-19(26)13-25-11-15(10-23)18(12-25)14-4-2-1-3-5-14/h1-9,15,18,20H,10-13,23H2,(H,24,26)/t15-,18+/m1/s1
InChIKeyIVFVLWBQBATSHO-QAPCUYQASA-N
XLogP3.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 120761115
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 120759578
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 120759324
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 120759742
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 120759601
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 120759230
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 120760035
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chlorophenyl)propanamide
CID 120758748
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 120758870
N-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-2-phenylpiperazin-1-yl)acetamide
CID 112801831
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 120759094) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is NC[C@@H]1CN(CC(=O)Nc2ccc(SC(F)F)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is IVFVLWBQBATSHO-QAPCUYQASA-N. The full InChI is InChI=1S/C20H23F2N3OS/c21-20(22)27-17-8-6-16(7-9-17)24-19(26)13-25-11-15(10-23)18(12-25)14-4-2-1-3-5-14/h1-9,15,18,20H,10-13,23H2,(H,24,26)/t15-,18+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 391.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 120759094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).