4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid

C21H23F3N2O4 — CID 70301789

IUPAC4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C(c2ccccc2)NC(C)C1C(=O)O
InChIInChI=1S/C21H23F3N2O4/c1-12-17(20(27)28)19(18(26-12)13-6-4-3-5-7-13)25-11-14-10-15(30-21(22,23)24)8-9-16(14)29-2/h3-10,12,17-19,25-26H,11H2,1-2H3,(H,27,28)
InChIKeyLWLNZVAZEAZMEC-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.49
Rot. Bonds7

About 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid

4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70301789) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
PubChem CID70301789
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C(c2ccccc2)NC(C)C1C(=O)O
InChIInChI=1S/C21H23F3N2O4/c1-12-17(20(27)28)19(18(26-12)13-6-4-3-5-7-13)25-11-14-10-15(30-21(22,23)24)8-9-16(14)29-2/h3-10,12,17-19,25-26H,11H2,1-2H3,(H,27,28)
InChIKeyLWLNZVAZEAZMEC-UHFFFAOYSA-N
XLogP3.49
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate
CID 15454897
(2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride
CID 67802463
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
CID 18982919
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine
CID 18982909
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione
CID 154572821
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 139699820
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577
2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol
CID 19974855
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056582

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid (CID 70301789) is 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid is COc1ccc(OC(F)(F)F)cc1CNC1C(c2ccccc2)NC(C)C1C(=O)O.
What is the InChIKey of 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is LWLNZVAZEAZMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-12-17(20(27)28)19(18(26-12)13-6-4-3-5-7-13)25-11-14-10-15(30-21(22,23)24)8-9-16(14)29-2/h3-10,12,17-19,25-26H,11H2,1-2H3,(H,27,28).
What are the key properties of 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid?
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 424.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70301789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).