1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid

C22H18ClF3N2O2 — CID 4529371

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc2cnccc2c1
InChIInChI=1S/C22H18ClF3N2O2/c23-18-6-5-15(11-17(18)22(24,25)26)20(28-9-1-2-19(28)21(29)30)14-3-4-16-12-27-8-7-13(16)10-14/h3-8,10-12,19-20H,1-2,9H2,(H,29,30)
InChIKeyVELILSQZSUDRDO-UHFFFAOYSA-N
MW434.85 g/mol
LogP5.55
Rot. Bonds4

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid

1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4529371) has the molecular formula C22H18ClF3N2O2 and a molecular weight of 434.85 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4529371
Molecular FormulaC22H18ClF3N2O2
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc2cnccc2c1
InChIInChI=1S/C22H18ClF3N2O2/c23-18-6-5-15(11-17(18)22(24,25)26)20(28-9-1-2-19(28)21(29)30)14-3-4-16-12-27-8-7-13(16)10-14/h3-8,10-12,19-20H,1-2,9H2,(H,29,30)
InChIKeyVELILSQZSUDRDO-UHFFFAOYSA-N
XLogP5.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4009744
1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3945511
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5035806
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4540574
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4665663
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 3665581
1-[(3,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3925024
1-[(5-bromo-2-methoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5140001
1-[(2,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 5042077

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid (CID 4529371) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc2cnccc2c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VELILSQZSUDRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2/c23-18-6-5-15(11-17(18)22(24,25)26)20(28-9-1-2-19(28)21(29)30)14-3-4-16-12-27-8-7-13(16)10-14/h3-8,10-12,19-20H,1-2,9H2,(H,29,30).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 434.85 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4529371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).