2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

C20H21F3N2O3 — CID 67085416

IUPAC2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1nc(C(F)(F)F)ccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H21F3N2O3/c1-13-14(4-9-18(24-13)20(21,22)23)12-28-17-7-5-15(6-8-17)25-10-2-3-16(25)11-19(26)27/h4-9,16H,2-3,10-12H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyQTBXMHJBOGZMDT-INIZCTEOSA-N
MW394.39 g/mol
LogP4.43
Rot. Bonds6

About 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 67085416) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID67085416
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1nc(C(F)(F)F)ccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H21F3N2O3/c1-13-14(4-9-18(24-13)20(21,22)23)12-28-17-7-5-15(6-8-17)25-10-2-3-16(25)11-19(26)27/h4-9,16H,2-3,10-12H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyQTBXMHJBOGZMDT-INIZCTEOSA-N
XLogP4.43
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.43
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-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 67085416) is 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is Cc1nc(C(F)(F)F)ccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is QTBXMHJBOGZMDT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-13-14(4-9-18(24-13)20(21,22)23)12-28-17-7-5-15(6-8-17)25-10-2-3-16(25)11-19(26)27/h4-9,16H,2-3,10-12H2,1H3,(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 394.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67085416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).