1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C19H21ClF3NO4 — CID 46856050

IUPAC1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H21ClF3NO4/c1-18(2,3)28-17(26)24-8-7-12(13(10-24)16(25)27-4)11-5-6-14(15(20)9-11)19(21,22)23/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBNJQJNFBEMDYMF-UHFFFAOYSA-N
MW419.83 g/mol
LogP4.93
Rot. Bonds2

About 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 46856050) has the molecular formula C19H21ClF3NO4 and a molecular weight of 419.83 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID46856050
Molecular FormulaC19H21ClF3NO4
Molecular Weight419.83 g/mol
Exact Mass419.11
IUPAC Name1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H21ClF3NO4/c1-18(2,3)28-17(26)24-8-7-12(13(10-24)16(25)27-4)11-5-6-14(15(20)9-11)19(21,22)23/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBNJQJNFBEMDYMF-UHFFFAOYSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 46856050) is 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is BNJQJNFBEMDYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO4/c1-18(2,3)28-17(26)24-8-7-12(13(10-24)16(25)27-4)11-5-6-14(15(20)9-11)19(21,22)23/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 419.83 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 46856050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).