3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate

C22H25F3N2O3 — CID 68611706

IUPAC3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate
SMILESCN1CCC[C@H]1COc1cncc(-c2cccc(CCCOC(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C22H25F3N2O3/c1-27-9-3-8-19(27)15-30-20-12-18(13-26-14-20)17-7-2-5-16(11-17)6-4-10-29-21(28)22(23,24)25/h2,5,7,11-14,19H,3-4,6,8-10,15H2,1H3/t19-/m0/s1
InChIKeyVBNSPPHPRIYQSZ-IBGZPJMESA-N
MW422.45 g/mol
LogP4.26
Rot. Bonds8

About 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate

3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate (PubChem CID 68611706) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate
PubChem CID68611706
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate
SMILESCN1CCC[C@H]1COc1cncc(-c2cccc(CCCOC(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C22H25F3N2O3/c1-27-9-3-8-19(27)15-30-20-12-18(13-26-14-20)17-7-2-5-16(11-17)6-4-10-29-21(28)22(23,24)25/h2,5,7,11-14,19H,3-4,6,8-10,15H2,1H3/t19-/m0/s1
InChIKeyVBNSPPHPRIYQSZ-IBGZPJMESA-N
XLogP4.26
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate 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 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate (CID 68611706) is 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate is CN1CCC[C@H]1COc1cncc(-c2cccc(CCCOC(=O)C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate?
The InChIKey is VBNSPPHPRIYQSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-27-9-3-8-19(27)15-30-20-12-18(13-26-14-20)17-7-2-5-16(11-17)6-4-10-29-21(28)22(23,24)25/h2,5,7,11-14,19H,3-4,6,8-10,15H2,1H3/t19-/m0/s1.
What are the key properties of 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate?
3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate has a molecular weight of 422.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 68611706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).