(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C16H19ClF4N2O3 — CID 120954555

IUPAC(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ccc(CNC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1F.Cl
InChIInChI=1S/C16H18F4N2O3.ClH/c1-9-2-3-10(4-13(9)17)5-21-14(23)8-22-6-11(15(24)25)12(7-22)16(18,19)20;/h2-4,11-12H,5-8H2,1H3,(H,21,23)(H,24,25);1H/t11-,12-;/m1./s1
InChIKeyLIAMCSUBFNYKJE-MNMPKAIFSA-N
MW398.78 g/mol
LogP2.37
Rot. Bonds5

About (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954555) has the molecular formula C16H19ClF4N2O3 and a molecular weight of 398.78 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954555
Molecular FormulaC16H19ClF4N2O3
Molecular Weight398.78 g/mol
Exact Mass398.10
IUPAC Name(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ccc(CNC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1F.Cl
InChIInChI=1S/C16H18F4N2O3.ClH/c1-9-2-3-10(4-13(9)17)5-21-14(23)8-22-6-11(15(24)25)12(7-22)16(18,19)20;/h2-4,11-12H,5-8H2,1H3,(H,21,23)(H,24,25);1H/t11-,12-;/m1./s1
InChIKeyLIAMCSUBFNYKJE-MNMPKAIFSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954587
(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953717
2-(3,5-dimethylpiperazin-1-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 63871978
(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954430
(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954433
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62547586
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954423
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride
CID 119927422
2-(3-aminopiperidin-1-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 61297426
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 42542998
N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954555) is (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cc1ccc(CNC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1F.Cl.
What is the InChIKey of (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is LIAMCSUBFNYKJE-MNMPKAIFSA-N. The full InChI is InChI=1S/C16H18F4N2O3.ClH/c1-9-2-3-10(4-13(9)17)5-21-14(23)8-22-6-11(15(24)25)12(7-22)16(18,19)20;/h2-4,11-12H,5-8H2,1H3,(H,21,23)(H,24,25);1H/t11-,12-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 398.78 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).