[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C23H25F3N2O3 — CID 124858612

IUPAC[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCC(=O)Nc1cccc([C@H](C)OC(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O3/c1-15(18-9-6-10-19(11-18)27-16(2)29)31-22(30)20-13-28(14-21(20)23(24,25)26)12-17-7-4-3-5-8-17/h3-11,15,20-21H,12-14H2,1-2H3,(H,27,29)/t15-,20-,21+/m0/s1
InChIKeyQCRINRPYCNDIIK-ONGXBYRLSA-N
MW434.46 g/mol
LogP4.56
Rot. Bonds6

About [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 124858612) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID124858612
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCC(=O)Nc1cccc([C@H](C)OC(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O3/c1-15(18-9-6-10-19(11-18)27-16(2)29)31-22(30)20-13-28(14-21(20)23(24,25)26)12-17-7-4-3-5-8-17/h3-11,15,20-21H,12-14H2,1-2H3,(H,27,29)/t15-,20-,21+/m0/s1
InChIKeyQCRINRPYCNDIIK-ONGXBYRLSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858805
[(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate
CID 95152601
[(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate
CID 100700693
(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 99797997
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963180
(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858333
(3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 100726377
1-benzyl-N-[3-(1-methoxyethyl)phenyl]piperidine-2-carboxamide
CID 75373922
N-[4-[(4-benzhydrylpiperidin-1-yl)methyl]phenyl]acetamide
CID 21424837
1-(3-acetamidophenyl)ethyl 2-phenylsulfanylpropanoate
CID 86825391
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 124858612) is [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate is CC(=O)Nc1cccc([C@H](C)OC(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)c1.
What is the InChIKey of [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is QCRINRPYCNDIIK-ONGXBYRLSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-15(18-9-6-10-19(11-18)27-16(2)29)31-22(30)20-13-28(14-21(20)23(24,25)26)12-17-7-4-3-5-8-17/h3-11,15,20-21H,12-14H2,1-2H3,(H,27,29)/t15-,20-,21+/m0/s1.
What are the key properties of [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 434.46 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 124858612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).