1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C27H25ClF3NO4 — CID 5028549

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C27H25ClF3NO4/c1-35-24-14-18(9-12-23(24)36-16-17-6-3-2-4-7-17)25(32-13-5-8-22(32)26(33)34)20-15-19(27(29,30)31)10-11-21(20)28/h2-4,6-7,9-12,14-15,22,25H,5,8,13,16H2,1H3,(H,33,34)
InChIKeyYGJFCWMLMWFIKS-UHFFFAOYSA-N
MW519.95 g/mol
LogP6.58
Rot. Bonds8

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5028549) has the molecular formula C27H25ClF3NO4 and a molecular weight of 519.95 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5028549
Molecular FormulaC27H25ClF3NO4
Molecular Weight519.95 g/mol
Exact Mass519.14
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C27H25ClF3NO4/c1-35-24-14-18(9-12-23(24)36-16-17-6-3-2-4-7-17)25(32-13-5-8-22(32)26(33)34)20-15-19(27(29,30)31)10-11-21(20)28/h2-4,6-7,9-12,14-15,22,25H,5,8,13,16H2,1H3,(H,33,34)
InChIKeyYGJFCWMLMWFIKS-UHFFFAOYSA-N
XLogP6.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4289855
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5036037
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4664053
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4305333
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(2-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4533135
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561007
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5028549) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YGJFCWMLMWFIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO4/c1-35-24-14-18(9-12-23(24)36-16-17-6-3-2-4-7-17)25(32-13-5-8-22(32)26(33)34)20-15-19(27(29,30)31)10-11-21(20)28/h2-4,6-7,9-12,14-15,22,25H,5,8,13,16H2,1H3,(H,33,34).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 519.95 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5028549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).