6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine

C12H17F3N2O — CID 135135214

IUPAC6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine
SMILESCOC1=NC(C(F)(F)F)CC(CC2CCNC2)=C1
InChIInChI=1S/C12H17F3N2O/c1-18-11-6-9(4-8-2-3-16-7-8)5-10(17-11)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3
InChIKeyOHSPATKDASTZDD-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.29
Rot. Bonds2

About 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine

6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine (PubChem CID 135135214) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine
PubChem CID135135214
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine
SMILESCOC1=NC(C(F)(F)F)CC(CC2CCNC2)=C1
InChIInChI=1S/C12H17F3N2O/c1-18-11-6-9(4-8-2-3-16-7-8)5-10(17-11)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3
InChIKeyOHSPATKDASTZDD-UHFFFAOYSA-N
XLogP2.29
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine?
The IUPAC name of 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine (CID 135135214) is 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine.
What is the SMILES notation for 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine?
The canonical SMILES for 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine is COC1=NC(C(F)(F)F)CC(CC2CCNC2)=C1.
What is the InChIKey of 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine?
The InChIKey is OHSPATKDASTZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-18-11-6-9(4-8-2-3-16-7-8)5-10(17-11)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3.
What are the key properties of 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine?
6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine has a molecular weight of 262.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-2,3-dihydropyridine is sourced from PubChem (CID 135135214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).