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

C21H24F3N3O — CID 120758830

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccccc1C(F)(F)F)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H24F3N3O/c1-14(20(28)26-19-10-6-5-9-18(19)21(22,23)24)27-12-16(11-25)17(13-27)15-7-3-2-4-8-15/h2-10,14,16-17H,11-13,25H2,1H3,(H,26,28)/t14?,16-,17+/m1/s1
InChIKeyMRWIWDVYVLBDJB-XMKPYSNPSA-N
MW391.44 g/mol
LogP3.71
Rot. Bonds5

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

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 120758830) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID120758830
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccccc1C(F)(F)F)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H24F3N3O/c1-14(20(28)26-19-10-6-5-9-18(19)21(22,23)24)27-12-16(11-25)17(13-27)15-7-3-2-4-8-15/h2-10,14,16-17H,11-13,25H2,1H3,(H,26,28)/t14?,16-,17+/m1/s1
InChIKeyMRWIWDVYVLBDJB-XMKPYSNPSA-N
XLogP3.71
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.71
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-(2,5-difluorophenyl)propanamide
CID 120760107
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 120759080
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-(cyclohexylmethyl)propanamide
CID 120758491
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide;hydrochloride
CID 120759053
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 24506631
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120759067
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 110891614
1-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]piperidine-4-carboxamide
CID 9443539
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride
CID 120758987
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 120761100

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 120758830) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1ccccc1C(F)(F)F)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MRWIWDVYVLBDJB-XMKPYSNPSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-14(20(28)26-19-10-6-5-9-18(19)21(22,23)24)27-12-16(11-25)17(13-27)15-7-3-2-4-8-15/h2-10,14,16-17H,11-13,25H2,1H3,(H,26,28)/t14?,16-,17+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 391.44 g/mol, XLogP of 3.71, 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-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 120758830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).