2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide

C20H23F2N3O — CID 120760107

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(F)ccc1F)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H23F2N3O/c1-13(20(26)24-19-9-16(21)7-8-18(19)22)25-11-15(10-23)17(12-25)14-5-3-2-4-6-14/h2-9,13,15,17H,10-12,23H2,1H3,(H,24,26)/t13?,15-,17+/m1/s1
InChIKeyAEJPSECVBXSACR-RHBCBLIFSA-N
MW359.42 g/mol
LogP2.97
Rot. Bonds5

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide (PubChem CID 120760107) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide
PubChem CID120760107
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(F)ccc1F)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H23F2N3O/c1-13(20(26)24-19-9-16(21)7-8-18(19)22)25-11-15(10-23)17(12-25)14-5-3-2-4-6-14/h2-9,13,15,17H,10-12,23H2,1H3,(H,24,26)/t13?,15-,17+/m1/s1
InChIKeyAEJPSECVBXSACR-RHBCBLIFSA-N
XLogP2.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.97
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-methylsulfanylphenyl)propanamide
CID 120759176
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 120758830
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 120759080
[(3R,4R)-1-[1-(2,5-difluorophenyl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758912
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1-phenylethyl)propanamide
CID 120758493
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride
CID 120758987
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120759067
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclohexylmethyl)propanamide
CID 120758491
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide;hydrochloride
CID 120759053
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 120759439
N-(2,5-difluorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 46630906

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide (CID 120760107) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide is CC(C(=O)Nc1cc(F)ccc1F)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The InChIKey is AEJPSECVBXSACR-RHBCBLIFSA-N. The full InChI is InChI=1S/C20H23F2N3O/c1-13(20(26)24-19-9-16(21)7-8-18(19)22)25-11-15(10-23)17(12-25)14-5-3-2-4-6-14/h2-9,13,15,17H,10-12,23H2,1H3,(H,24,26)/t13?,15-,17+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide has a molecular weight of 359.42 g/mol, XLogP of 2.97, 5 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-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 120760107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).