5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid

C23H18ClF3N2O3 — CID 156814842

IUPAC5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H18ClF3N2O3/c24-19-4-2-1-3-17(19)14-5-7-20(18(11-14)22(30)31)29-10-9-16(13-29)32-21-8-6-15(12-28-21)23(25,26)27/h1-8,11-12,16H,9-10,13H2,(H,30,31)/t16-/m0/s1
InChIKeyABMYKRXEENJSHI-INIZCTEOSA-N
MW462.86 g/mol
LogP5.78
Rot. Bonds5

About 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid

5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid (PubChem CID 156814842) has the molecular formula C23H18ClF3N2O3 and a molecular weight of 462.86 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
PubChem CID156814842
Molecular FormulaC23H18ClF3N2O3
Molecular Weight462.86 g/mol
Exact Mass462.10
IUPAC Name5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H18ClF3N2O3/c24-19-4-2-1-3-17(19)14-5-7-20(18(11-14)22(30)31)29-10-9-16(13-29)32-21-8-6-15(12-28-21)23(25,26)27/h1-8,11-12,16H,9-10,13H2,(H,30,31)/t16-/m0/s1
InChIKeyABMYKRXEENJSHI-INIZCTEOSA-N
XLogP5.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-5-{4-[3-(morpholin-4-yl)propoxy]phenyl}-1H-indole-3-carboxylic acid
CID 71765951
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
CID 72736167
2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736168
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxypyridin-3-yl]-3-chlorobenzoic acid
CID 77105686
6-chloro-5-{4-[2-(morpholin-4-yl)ethoxy]phenyl}-1H-indole-3-carboxylic acid
CID 86698621
6-chloro-5-{4-[2-(piperazin-1-yl)ethoxy]phenyl}-1H-indole-3-carboxylic acid
CID 86698685
US11149031, Example 248
CID 134520980
US11149031, Example 247
CID 134521222
5-[4-[4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid
CID 57397937
(2S,5R)-5-(2-chlorophenyl)-1-(4-(6-isopropoxypyridin-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67257879
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 178315419
2-[(4-Chloro-3-methyl-benzoyl)-isopropyl-amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49773130

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid (CID 156814842) is 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The InChIKey is ABMYKRXEENJSHI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18ClF3N2O3/c24-19-4-2-1-3-17(19)14-5-7-20(18(11-14)22(30)31)29-10-9-16(13-29)32-21-8-6-15(12-28-21)23(25,26)27/h1-8,11-12,16H,9-10,13H2,(H,30,31)/t16-/m0/s1.
What are the key properties of 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid has a molecular weight of 462.86 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 156814842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).