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

C25H21ClF3NO2 — CID 5035806

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3NO2/c26-21-13-12-19(15-20(21)25(27,28)29)23(30-14-4-7-22(30)24(31)32)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,22-23H,4,7,14H2,(H,31,32)
InChIKeyXTBZTDNTXJIVPO-UHFFFAOYSA-N
MW459.90 g/mol
LogP6.66
Rot. Bonds5

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5035806) has the molecular formula C25H21ClF3NO2 and a molecular weight of 459.90 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5035806
Molecular FormulaC25H21ClF3NO2
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3NO2/c26-21-13-12-19(15-20(21)25(27,28)29)23(30-14-4-7-22(30)24(31)32)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,22-23H,4,7,14H2,(H,31,32)
InChIKeyXTBZTDNTXJIVPO-UHFFFAOYSA-N
XLogP6.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4665663
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4009744
1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4529371
1-[(5-bromo-2-methoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5140001
1-[(3-phenoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 5227464
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5035806) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XTBZTDNTXJIVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO2/c26-21-13-12-19(15-20(21)25(27,28)29)23(30-14-4-7-22(30)24(31)32)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,22-23H,4,7,14H2,(H,31,32).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 459.90 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5035806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).