2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

C19H18ClF3N2O3 — CID 51348739

IUPAC2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc(OCc2cc(Cl)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H18ClF3N2O3/c20-12-8-13(24-17(9-12)19(21,22)23)11-28-16-5-3-14(4-6-16)25-7-1-2-15(25)10-18(26)27/h3-6,8-9,15H,1-2,7,10-11H2,(H,26,27)
InChIKeyUVHGNRJJESSHOB-UHFFFAOYSA-N
MW414.81 g/mol
LogP4.78
Rot. Bonds6

About 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 51348739) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID51348739
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Name2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc(OCc2cc(Cl)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H18ClF3N2O3/c20-12-8-13(24-17(9-12)19(21,22)23)11-28-16-5-3-14(4-6-16)25-7-1-2-15(25)10-18(26)27/h3-6,8-9,15H,1-2,7,10-11H2,(H,26,27)
InChIKeyUVHGNRJJESSHOB-UHFFFAOYSA-N
XLogP4.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 51348739) is 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1c1ccc(OCc2cc(Cl)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is UVHGNRJJESSHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c20-12-8-13(24-17(9-12)19(21,22)23)11-28-16-5-3-14(4-6-16)25-7-1-2-15(25)10-18(26)27/h3-6,8-9,15H,1-2,7,10-11H2,(H,26,27).
What are the key properties of 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 414.81 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 51348739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).