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

C24H27ClF3NO2 — CID 58374452

IUPAC1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(C)c(CN3CCC(C)(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H27ClF3NO2/c1-15-4-5-17(11-19(15)13-29-9-8-23(3,14-29)22(30)31)12-20(24(26,27)28)18-6-7-21(25)16(2)10-18/h4-7,10-11,20H,8-9,12-14H2,1-3H3,(H,30,31)/t20-,23?/m0/s1
InChIKeyJZXAGMMNKNWLNS-AJZOCDQUSA-N
MW453.93 g/mol
LogP6.14
Rot. Bonds6

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

1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 58374452) has the molecular formula C24H27ClF3NO2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID58374452
Molecular FormulaC24H27ClF3NO2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(C)c(CN3CCC(C)(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H27ClF3NO2/c1-15-4-5-17(11-19(15)13-29-9-8-23(3,14-29)22(30)31)12-20(24(26,27)28)18-6-7-21(25)16(2)10-18/h4-7,10-11,20H,8-9,12-14H2,1-3H3,(H,30,31)/t20-,23?/m0/s1
InChIKeyJZXAGMMNKNWLNS-AJZOCDQUSA-N
XLogP6.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374443
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
3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid
CID 58374481
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374484
(3R)-1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374485
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 58374488

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 58374452) is 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc([C@H](Cc2ccc(C)c(CN3CCC(C)(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JZXAGMMNKNWLNS-AJZOCDQUSA-N. The full InChI is InChI=1S/C24H27ClF3NO2/c1-15-4-5-17(11-19(15)13-29-9-8-23(3,14-29)22(30)31)12-20(24(26,27)28)18-6-7-21(25)16(2)10-18/h4-7,10-11,20H,8-9,12-14H2,1-3H3,(H,30,31)/t20-,23?/m0/s1.
What are the key properties of 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 453.93 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58374452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).