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

C21H27F3N2O4 — CID 118978304

IUPAC1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(NCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H27F3N2O4/c1-5-29-18(27)16-13-26(19(28)30-20(2,3)4)11-10-17(16)25-12-14-6-8-15(9-7-14)21(22,23)24/h6-9,25H,5,10-13H2,1-4H3
InChIKeyWHZFAGWLYDSTCU-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.25
Rot. Bonds5

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

1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 118978304) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID118978304
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(NCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H27F3N2O4/c1-5-29-18(27)16-13-26(19(28)30-20(2,3)4)11-10-17(16)25-12-14-6-8-15(9-7-14)21(22,23)24/h6-9,25H,5,10-13H2,1-4H3
InChIKeyWHZFAGWLYDSTCU-UHFFFAOYSA-N
XLogP4.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70918383
1-O-tert-butyl 5-O-ethyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 10872460
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
CID 146425858
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
CID 142867149
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 176684654
[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
CID 155732023
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 118978304) is 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(NCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is WHZFAGWLYDSTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-5-29-18(27)16-13-26(19(28)30-20(2,3)4)11-10-17(16)25-12-14-6-8-15(9-7-14)21(22,23)24/h6-9,25H,5,10-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 428.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 118978304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).