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

C27H26F3NO4 — CID 19980420

IUPAC5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C2CC2c2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H26F3NO4/c1-4-35-26(33)23-22(17-12-8-9-13-20(17)27(28,29)30)21(25(32)34-3)15(2)31-24(23)19-14-18(19)16-10-6-5-7-11-16/h5-13,18-19,22,31H,4,14H2,1-3H3
InChIKeyWQPWYCRHWSCBNP-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.46
Rot. Bonds6

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

5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19980420) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19980420
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C2CC2c2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H26F3NO4/c1-4-35-26(33)23-22(17-12-8-9-13-20(17)27(28,29)30)21(25(32)34-3)15(2)31-24(23)19-14-18(19)16-10-6-5-7-11-16/h5-13,18-19,22,31H,4,14H2,1-3H3
InChIKeyWQPWYCRHWSCBNP-UHFFFAOYSA-N
XLogP5.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 19980420) is 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C2CC2c2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WQPWYCRHWSCBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-4-35-26(33)23-22(17-12-8-9-13-20(17)27(28,29)30)21(25(32)34-3)15(2)31-24(23)19-14-18(19)16-10-6-5-7-11-16/h5-13,18-19,22,31H,4,14H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 485.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19980420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).