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

C23H25ClF3NO2 — CID 58374510

IUPAC(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(C)c(CN3CC[C@@H](C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H25ClF3NO2/c1-14-3-4-16(10-19(14)13-28-8-7-18(12-28)22(29)30)11-20(23(25,26)27)17-5-6-21(24)15(2)9-17/h3-6,9-10,18,20H,7-8,11-13H2,1-2H3,(H,29,30)/t18-,20+/m1/s1
InChIKeyNIIKZZSVBLBJJO-QUCCMNQESA-N
MW439.91 g/mol
LogP5.75
Rot. Bonds6

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

(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58374510) has the molecular formula C23H25ClF3NO2 and a molecular weight of 439.91 g/mol. Its IUPAC name is (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58374510
Molecular FormulaC23H25ClF3NO2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(C)c(CN3CC[C@@H](C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H25ClF3NO2/c1-14-3-4-16(10-19(14)13-28-8-7-18(12-28)22(29)30)11-20(23(25,26)27)17-5-6-21(24)15(2)9-17/h3-6,9-10,18,20H,7-8,11-13H2,1-2H3,(H,29,30)/t18-,20+/m1/s1
InChIKeyNIIKZZSVBLBJJO-QUCCMNQESA-N
XLogP5.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]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
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374443
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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 58374510) is (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]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-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid is Cc1cc([C@H](Cc2ccc(C)c(CN3CC[C@@H](C(=O)O)C3)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NIIKZZSVBLBJJO-QUCCMNQESA-N. The full InChI is InChI=1S/C23H25ClF3NO2/c1-14-3-4-16(10-19(14)13-28-8-7-18(12-28)22(29)30)11-20(23(25,26)27)17-5-6-21(24)15(2)9-17/h3-6,9-10,18,20H,7-8,11-13H2,1-2H3,(H,29,30)/t18-,20+/m1/s1.
What are the key properties of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 439.91 g/mol, XLogP of 5.75, 6 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-methylphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58374510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).