(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid

C24H27ClF3NO2 — CID 58374443

IUPAC(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C[C@@H](c2ccc(Cl)c(C)c2)C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C24H27ClF3NO2/c1-3-17-5-4-16(11-20(17)14-29-9-8-19(13-29)23(30)31)12-21(24(26,27)28)18-6-7-22(25)15(2)10-18/h4-7,10-11,19,21H,3,8-9,12-14H2,1-2H3,(H,30,31)/t19-,21+/m1/s1
InChIKeyHOAWTVCXIVYBQE-CTNGQTDRSA-N
MW453.93 g/mol
LogP6.01
Rot. Bonds7

About (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58374443) has the molecular formula C24H27ClF3NO2 and a molecular weight of 453.93 g/mol. Its IUPAC name is (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58374443
Molecular FormulaC24H27ClF3NO2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C[C@@H](c2ccc(Cl)c(C)c2)C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C24H27ClF3NO2/c1-3-17-5-4-16(11-20(17)14-29-9-8-19(13-29)23(30)31)12-21(24(26,27)28)18-6-7-22(25)15(2)10-18/h4-7,10-11,19,21H,3,8-9,12-14H2,1-2H3,(H,30,31)/t19-,21+/m1/s1
InChIKeyHOAWTVCXIVYBQE-CTNGQTDRSA-N
XLogP6.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 46832839
(3R,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 46833134
(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 58303139
(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374419
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 58374424
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374425
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
CID 58374433
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58374452
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374462
3-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methylamino]propanoic acid
CID 58374465
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 58374477

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 58374443) is (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid is CCc1ccc(C[C@@H](c2ccc(Cl)c(C)c2)C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HOAWTVCXIVYBQE-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H27ClF3NO2/c1-3-17-5-4-16(11-20(17)14-29-9-8-19(13-29)23(30)31)12-21(24(26,27)28)18-6-7-22(25)15(2)10-18/h4-7,10-11,19,21H,3,8-9,12-14H2,1-2H3,(H,30,31)/t19-,21+/m1/s1.
What are the key properties of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 453.93 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58374443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).