dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C19H18F3NO4 — CID 1073796

IUPACdimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO4/c1-26-17(24)14-9-23(13-7-8-13)10-15(18(25)27-2)16(14)11-3-5-12(6-4-11)19(20,21)22/h3-6,9-10,13,16H,7-8H2,1-2H3
InChIKeyOJFRRKLTWZHENI-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.38
Rot. Bonds4

About dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 1073796) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID1073796
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Namedimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO4/c1-26-17(24)14-9-23(13-7-8-13)10-15(18(25)27-2)16(14)11-3-5-12(6-4-11)19(20,21)22/h3-6,9-10,13,16H,7-8H2,1-2H3
InChIKeyOJFRRKLTWZHENI-UHFFFAOYSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 1073796) is dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OJFRRKLTWZHENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-26-17(24)14-9-23(13-7-8-13)10-15(18(25)27-2)16(14)11-3-5-12(6-4-11)19(20,21)22/h3-6,9-10,13,16H,7-8H2,1-2H3.
What are the key properties of dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 381.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1073796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).