dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C22H26F3NO4 — CID 54331908

IUPACdipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(C(F)(F)F)c2)C1C(=O)OC(C)C
InChIInChI=1S/C22H26F3NO4/c1-11(2)29-20(27)17-13(5)26-14(6)18(21(28)30-12(3)4)19(17)15-8-7-9-16(10-15)22(23,24)25/h7-12,17,19H,1-6H3
InChIKeySYXUDHZPQCXLCT-UHFFFAOYSA-N
MW425.45 g/mol
LogP5.06
Rot. Bonds5

About dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54331908) has the molecular formula C22H26F3NO4 and a molecular weight of 425.45 g/mol. Its IUPAC name is dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54331908
Molecular FormulaC22H26F3NO4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Namedipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(C(F)(F)F)c2)C1C(=O)OC(C)C
InChIInChI=1S/C22H26F3NO4/c1-11(2)29-20(27)17-13(5)26-14(6)18(21(28)30-12(3)4)19(17)15-8-7-9-16(10-15)22(23,24)25/h7-12,17,19H,1-6H3
InChIKeySYXUDHZPQCXLCT-UHFFFAOYSA-N
XLogP5.06
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54331908) is dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(C(F)(F)F)c2)C1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SYXUDHZPQCXLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO4/c1-11(2)29-20(27)17-13(5)26-14(6)18(21(28)30-12(3)4)19(17)15-8-7-9-16(10-15)22(23,24)25/h7-12,17,19H,1-6H3.
What are the key properties of dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 425.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54331908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).