2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

C17H14ClF3N2O3 — CID 72736168

IUPAC2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(Cl)nc2)C1
InChIInChI=1S/C17H14ClF3N2O3/c18-15-4-2-11(8-22-15)26-12-5-6-23(9-12)14-3-1-10(17(19,20)21)7-13(14)16(24)25/h1-4,7-8,12H,5-6,9H2,(H,24,25)/t12-/m0/s1
InChIKeyCQVWDIDVCZICRP-LBPRGKRZSA-N
MW386.76 g/mol
LogP4.11
Rot. Bonds4

About 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72736168) has the molecular formula C17H14ClF3N2O3 and a molecular weight of 386.76 g/mol. Its IUPAC name is 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID72736168
Molecular FormulaC17H14ClF3N2O3
Molecular Weight386.76 g/mol
Exact Mass386.06
IUPAC Name2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(Cl)nc2)C1
InChIInChI=1S/C17H14ClF3N2O3/c18-15-4-2-11(8-22-15)26-12-5-6-23(9-12)14-3-1-10(17(19,20)21)7-13(14)16(24)25/h1-4,7-8,12H,5-6,9H2,(H,24,25)/t12-/m0/s1
InChIKeyCQVWDIDVCZICRP-LBPRGKRZSA-N
XLogP4.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (CID 72736168) is 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(Cl)nc2)C1.
What is the InChIKey of 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is CQVWDIDVCZICRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3/c18-15-4-2-11(8-22-15)26-12-5-6-23(9-12)14-3-1-10(17(19,20)21)7-13(14)16(24)25/h1-4,7-8,12H,5-6,9H2,(H,24,25)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 386.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(6-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72736168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).