3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C24H29F3N2O4 — CID 70607990

IUPAC3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(N2CCCC2)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H29F3N2O4/c1-5-32-22(30)18-15(4)28-21(29-12-8-9-13-29)20(23(31)33-14(2)3)19(18)16-10-6-7-11-17(16)24(25,26)27/h6-7,10-11,14,18-19H,5,8-9,12-13H2,1-4H3
InChIKeyFHTUXEXIGGNDCW-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.70
Rot. Bonds6

About 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70607990) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70607990
Molecular FormulaC24H29F3N2O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(N2CCCC2)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H29F3N2O4/c1-5-32-22(30)18-15(4)28-21(29-12-8-9-13-29)20(23(31)33-14(2)3)19(18)16-10-6-7-11-17(16)24(25,26)27/h6-7,10-11,14,18-19H,5,8-9,12-13H2,1-4H3
InChIKeyFHTUXEXIGGNDCW-UHFFFAOYSA-N
XLogP4.70
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 70607990) is 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(N2CCCC2)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FHTUXEXIGGNDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-5-32-22(30)18-15(4)28-21(29-12-8-9-13-29)20(23(31)33-14(2)3)19(18)16-10-6-7-11-17(16)24(25,26)27/h6-7,10-11,14,18-19H,5,8-9,12-13H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 466.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70607990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).