1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C22H23ClF3NO5 — CID 4305333

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(OC)c(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C22H23ClF3NO5/c1-30-17-11-19(32-3)18(31-2)10-14(17)20(27-8-4-5-16(27)21(28)29)13-9-12(22(24,25)26)6-7-15(13)23/h6-7,9-11,16,20H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyMYXJWWARMAZQCL-UHFFFAOYSA-N
MW473.88 g/mol
LogP5.02
Rot. Bonds7

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4305333) has the molecular formula C22H23ClF3NO5 and a molecular weight of 473.88 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4305333
Molecular FormulaC22H23ClF3NO5
Molecular Weight473.88 g/mol
Exact Mass473.12
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(OC)c(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C22H23ClF3NO5/c1-30-17-11-19(32-3)18(31-2)10-14(17)20(27-8-4-5-16(27)21(28)29)13-9-12(22(24,25)26)6-7-15(13)23/h6-7,9-11,16,20H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyMYXJWWARMAZQCL-UHFFFAOYSA-N
XLogP5.02
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3933710
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4692846
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3968238
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4015272
1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3579365
1-[(5-bromo-2-methoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5140001
1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5212378

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4305333) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(OC)c(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MYXJWWARMAZQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO5/c1-30-17-11-19(32-3)18(31-2)10-14(17)20(27-8-4-5-16(27)21(28)29)13-9-12(22(24,25)26)6-7-15(13)23/h6-7,9-11,16,20H,4-5,8H2,1-3H3,(H,28,29).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 473.88 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4305333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).