3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid

C22H22F3NO5 — CID 175098502

IUPAC3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1(COCc1ccccc1)C(=O)O
InChIInChI=1S/C22H22F3NO5/c1-15-11-12-26(19(27)17-7-9-18(10-8-17)31-22(23,24)25)21(15,20(28)29)14-30-13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,28,29)
InChIKeyYBEHFQXTEQWKQY-UHFFFAOYSA-N
MW437.41 g/mol
LogP4.11
Rot. Bonds7

About 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid

3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175098502) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID175098502
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1(COCc1ccccc1)C(=O)O
InChIInChI=1S/C22H22F3NO5/c1-15-11-12-26(19(27)17-7-9-18(10-8-17)31-22(23,24)25)21(15,20(28)29)14-30-13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,28,29)
InChIKeyYBEHFQXTEQWKQY-UHFFFAOYSA-N
XLogP4.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 71784887
4-phenyl-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylic acid
CID 45433546
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(3-amino-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629082
(2-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119472401
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 175098502) is 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1(COCc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YBEHFQXTEQWKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-15-11-12-26(19(27)17-7-9-18(10-8-17)31-22(23,24)25)21(15,20(28)29)14-30-13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,28,29).
What are the key properties of 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175098502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).