2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide

C21H25F2N3O — CID 120760081

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide
SMILESNC[C@@H]1CN(CC(=O)NCCc2c(F)cccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25F2N3O/c22-19-7-4-8-20(23)17(19)9-10-25-21(27)14-26-12-16(11-24)18(13-26)15-5-2-1-3-6-15/h1-8,16,18H,9-14,24H2,(H,25,27)/t16-,18+/m1/s1
InChIKeyJYTYSGWOKYRJEF-AEFFLSMTSA-N
MW373.45 g/mol
LogP2.30
Rot. Bonds7

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide (PubChem CID 120760081) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide
PubChem CID120760081
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide
SMILESNC[C@@H]1CN(CC(=O)NCCc2c(F)cccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25F2N3O/c22-19-7-4-8-20(23)17(19)9-10-25-21(27)14-26-12-16(11-24)18(13-26)15-5-2-1-3-6-15/h1-8,16,18H,9-14,24H2,(H,25,27)/t16-,18+/m1/s1
InChIKeyJYTYSGWOKYRJEF-AEFFLSMTSA-N
XLogP2.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 120758613
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-(2,6-dimethylphenyl)acetamide
CID 120760035
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide;hydrochloride
CID 120759684
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 120758870
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
CID 120759119
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-(2-chloro-4-fluorophenyl)acetamide;hydrochloride
CID 120758869
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3-fluoro-2-methylphenyl)propanamide
CID 120759781
N-(1-adamantyl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetamide
CID 120760033
2-[[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetyl]amino]-N,N-dimethylpropanamide;hydrochloride
CID 120759143
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride
CID 120759900

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide (CID 120760081) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide is NC[C@@H]1CN(CC(=O)NCCc2c(F)cccc2F)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide?
The InChIKey is JYTYSGWOKYRJEF-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25F2N3O/c22-19-7-4-8-20(23)17(19)9-10-25-21(27)14-26-12-16(11-24)18(13-26)15-5-2-1-3-6-15/h1-8,16,18H,9-14,24H2,(H,25,27)/t16-,18+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide has a molecular weight of 373.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 120760081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).