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

C19H21F2N3OS — CID 120761115

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESN[C@@H]1CN(CC(=O)Nc2ccc(SC(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21F2N3OS/c20-19(21)26-15-8-6-14(7-9-15)23-18(25)12-24-10-16(17(22)11-24)13-4-2-1-3-5-13/h1-9,16-17,19H,10-12,22H2,(H,23,25)/t16-,17+/m0/s1
InChIKeyJNGBFSCHYSURNH-DLBZAZTESA-N
MW377.46 g/mol
LogP3.37
Rot. Bonds6

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

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 120761115) has the molecular formula C19H21F2N3OS and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID120761115
Molecular FormulaC19H21F2N3OS
Molecular Weight377.46 g/mol
Exact Mass377.14
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESN[C@@H]1CN(CC(=O)Nc2ccc(SC(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21F2N3OS/c20-19(21)26-15-8-6-14(7-9-15)23-18(25)12-24-10-16(17(22)11-24)13-4-2-1-3-5-13/h1-9,16-17,19H,10-12,22H2,(H,23,25)/t16-,17+/m0/s1
InChIKeyJNGBFSCHYSURNH-DLBZAZTESA-N
XLogP3.37
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 120759094
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 120760845
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 120759578
N-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-2-phenylpiperazin-1-yl)acetamide
CID 112801831
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylacetamide;hydrochloride
CID 120762190
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 120759324
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4-diethoxyphenyl)acetamide
CID 120761601
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 120761267
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 120761521
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-bromophenyl)acetamide;hydrochloride
CID 120760737

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 120761115) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is N[C@@H]1CN(CC(=O)Nc2ccc(SC(F)F)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is JNGBFSCHYSURNH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21F2N3OS/c20-19(21)26-15-8-6-14(7-9-15)23-18(25)12-24-10-16(17(22)11-24)13-4-2-1-3-5-13/h1-9,16-17,19H,10-12,22H2,(H,23,25)/t16-,17+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 377.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 120761115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).