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

C20H23ClFN3O — CID 120759607

IUPAC3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide
SMILESNC[C@@H]1CN(CCC(=O)Nc2ccc(Cl)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23ClFN3O/c21-16-6-7-19(18(22)10-16)24-20(26)8-9-25-12-15(11-23)17(13-25)14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13,23H2,(H,24,26)/t15-,17+/m1/s1
InChIKeyWZZRKEMSCJEXQQ-WBVHZDCISA-N
MW375.88 g/mol
LogP3.48
Rot. Bonds6

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

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide (PubChem CID 120759607) has the molecular formula C20H23ClFN3O and a molecular weight of 375.88 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide
PubChem CID120759607
Molecular FormulaC20H23ClFN3O
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide
SMILESNC[C@@H]1CN(CCC(=O)Nc2ccc(Cl)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23ClFN3O/c21-16-6-7-19(18(22)10-16)24-20(26)8-9-25-12-15(11-23)17(13-25)14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13,23H2,(H,24,26)/t15-,17+/m1/s1
InChIKeyWZZRKEMSCJEXQQ-WBVHZDCISA-N
XLogP3.48
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chlorophenyl)propanamide
CID 120758748
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3-fluoro-2-methylphenyl)propanamide
CID 120759781
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-chloro-4-fluorophenyl)acetamide;hydrochloride
CID 120758869
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 120761345
N-(4-chloro-2-fluorophenyl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 24589202
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120758538
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 120760551
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120894326
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]acetamide;hydrochloride
CID 120759972
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 120759742
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120894325

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide?
The IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide (CID 120759607) is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide?
The canonical SMILES for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide is NC[C@@H]1CN(CCC(=O)Nc2ccc(Cl)cc2F)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide?
The InChIKey is WZZRKEMSCJEXQQ-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23ClFN3O/c21-16-6-7-19(18(22)10-16)24-20(26)8-9-25-12-15(11-23)17(13-25)14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13,23H2,(H,24,26)/t15-,17+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide?
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide has a molecular weight of 375.88 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide is sourced from PubChem (CID 120759607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).