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

C22H19ClF3NO4 — CID 59256027

IUPAC1-O-benzyl 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)OCc2ccccc2)C1
InChIInChI=1S/C22H19ClF3NO4/c1-30-20(28)17-12-27(21(29)31-13-14-5-3-2-4-6-14)10-9-16(17)15-7-8-18(19(23)11-15)22(24,25)26/h2-8,11H,9-10,12-13H2,1H3
InChIKeyXDULDYXTMUFIGZ-UHFFFAOYSA-N
MW453.84 g/mol
LogP5.33
Rot. Bonds4

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

1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 59256027) has the molecular formula C22H19ClF3NO4 and a molecular weight of 453.84 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID59256027
Molecular FormulaC22H19ClF3NO4
Molecular Weight453.84 g/mol
Exact Mass453.10
IUPAC Name1-O-benzyl 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)OCc2ccccc2)C1
InChIInChI=1S/C22H19ClF3NO4/c1-30-20(28)17-12-27(21(29)31-13-14-5-3-2-4-6-14)10-9-16(17)15-7-8-18(19(23)11-15)22(24,25)26/h2-8,11H,9-10,12-13H2,1H3
InChIKeyXDULDYXTMUFIGZ-UHFFFAOYSA-N
XLogP5.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
phenylmethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59256036
Ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate
CID 68641192
1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 68869270
benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 90733040
Benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
CID 155695197
3-[3-Chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 155695412
4-[3-Chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 155695476
Benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 155695606
Benzyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxopiperidine-1-carboxylate
CID 172392065
[5-[2-[[Acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate
CID 174607882
[3-Chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate
CID 174608003

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 59256027) is 1-O-benzyl 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-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 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)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is XDULDYXTMUFIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO4/c1-30-20(28)17-12-27(21(29)31-13-14-5-3-2-4-6-14)10-9-16(17)15-7-8-18(19(23)11-15)22(24,25)26/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of 1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 453.84 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 59256027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).