6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine

C25H27F3N2O2 — CID 121266286

IUPAC6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine
SMILESFC(F)(F)c1cc(C2=CCCC([C@@H]3CCCN3)=N2)ccc1OCCOCc1ccccc1
InChIInChI=1S/C25H27F3N2O2/c26-25(27,28)20-16-19(21-8-4-9-23(30-21)22-10-5-13-29-22)11-12-24(20)32-15-14-31-17-18-6-2-1-3-7-18/h1-3,6-8,11-12,16,22,29H,4-5,9-10,13-15,17H2/t22-/m0/s1
InChIKeyUWOVRECOQYCCQB-QFIPXVFZSA-N
MW444.50 g/mol
LogP5.63
Rot. Bonds8

About 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine

6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine (PubChem CID 121266286) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine
PubChem CID121266286
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine
SMILESFC(F)(F)c1cc(C2=CCCC([C@@H]3CCCN3)=N2)ccc1OCCOCc1ccccc1
InChIInChI=1S/C25H27F3N2O2/c26-25(27,28)20-16-19(21-8-4-9-23(30-21)22-10-5-13-29-22)11-12-24(20)32-15-14-31-17-18-6-2-1-3-7-18/h1-3,6-8,11-12,16,22,29H,4-5,9-10,13-15,17H2/t22-/m0/s1
InChIKeyUWOVRECOQYCCQB-QFIPXVFZSA-N
XLogP5.63
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine?
The IUPAC name of 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine (CID 121266286) is 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine.
What is the SMILES notation for 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine?
The canonical SMILES for 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine is FC(F)(F)c1cc(C2=CCCC([C@@H]3CCCN3)=N2)ccc1OCCOCc1ccccc1.
What is the InChIKey of 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine?
The InChIKey is UWOVRECOQYCCQB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c26-25(27,28)20-16-19(21-8-4-9-23(30-21)22-10-5-13-29-22)11-12-24(20)32-15-14-31-17-18-6-2-1-3-7-18/h1-3,6-8,11-12,16,22,29H,4-5,9-10,13-15,17H2/t22-/m0/s1.
What are the key properties of 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine?
6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine has a molecular weight of 444.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine is sourced from PubChem (CID 121266286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).