1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

C19H22F3NO4 — CID 176761459

IUPAC1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1C=C(c2ccc(F)c(C(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3NO4/c1-19(2,3)27-18(25)23-8-7-12(10-15(23)17(24)26-4)11-5-6-14(20)13(9-11)16(21)22/h5-6,9-10,15-16H,7-8H2,1-4H3
InChIKeyCBWHKQHBRUQNOC-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.33
Rot. Bonds3

About 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 176761459) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID176761459
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1C=C(c2ccc(F)c(C(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3NO4/c1-19(2,3)27-18(25)23-8-7-12(10-15(23)17(24)26-4)11-5-6-14(20)13(9-11)16(21)22/h5-6,9-10,15-16H,7-8H2,1-4H3
InChIKeyCBWHKQHBRUQNOC-UHFFFAOYSA-N
XLogP4.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate with MolForge

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Related Compounds

methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
CID 134939920
Methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018435
Methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018437
Methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate
CID 135018439
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
methyl (2S,3S,6R)-3-methyl-2-phenyl-6-prop-2-enyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydropyridine-6-carboxylate
CID 49858846
Ethyl 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetate
CID 14856853
Ethyl 2-[cyclohexyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetate
CID 14856858
2-[[4-(4-Fluorophenyl)cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 21090451
Methyl 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]propyl-formylamino]acetate
CID 57602538
tert-Butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 58808101
Methyl[(tert-butoxycarbonyl)(3,5-difluorobenzyl)amino]acetate
CID 59581297

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (CID 176761459) is 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is COC(=O)C1C=C(c2ccc(F)c(C(F)F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is CBWHKQHBRUQNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-19(2,3)27-18(25)23-8-7-12(10-15(23)17(24)26-4)11-5-6-14(20)13(9-11)16(21)22/h5-6,9-10,15-16H,7-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 385.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 4-[3-(difluoromethyl)-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 176761459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).