tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane

C20H29F3N2O3S — CID 91515576

IUPACtert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.Cc1sccc1N(CC1C=CN(C(=O)OC(C)(C)C)CC1)C(=O)C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S.C2H6/c1-12-14(7-10-27-12)23(15(24)18(19,20)21)11-13-5-8-22(9-6-13)16(25)26-17(2,3)4;1-2/h5,7-8,10,13H,6,9,11H2,1-4H3;1-2H3
InChIKeyIMUFVFFTPMNMBU-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.75
Rot. Bonds3

About tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 91515576) has the molecular formula C20H29F3N2O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID91515576
Molecular FormulaC20H29F3N2O3S
Molecular Weight434.52 g/mol
Exact Mass434.19
IUPAC Nametert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.Cc1sccc1N(CC1C=CN(C(=O)OC(C)(C)C)CC1)C(=O)C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S.C2H6/c1-12-14(7-10-27-12)23(15(24)18(19,20)21)11-13-5-8-22(9-6-13)16(25)26-17(2,3)4;1-2/h5,7-8,10,13H,6,9,11H2,1-4H3;1-2H3
InChIKeyIMUFVFFTPMNMBU-UHFFFAOYSA-N
XLogP5.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 140988552
tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 175687574
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
CID 69370848
tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 52937268
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175331
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 67042182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane (CID 91515576) is tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane is CC.Cc1sccc1N(CC1C=CN(C(=O)OC(C)(C)C)CC1)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is IMUFVFFTPMNMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S.C2H6/c1-12-14(7-10-27-12)23(15(24)18(19,20)21)11-13-5-8-22(9-6-13)16(25)26-17(2,3)4;1-2/h5,7-8,10,13H,6,9,11H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane?
tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 434.52 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 91515576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).