tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium

C41H47F6N4O4Pd- — CID 159411425

IUPACtert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C(F)(F)F)c3cccnc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)c3cccnc23)CC1.[CH3-].[Pd]
InChIInChI=1S/C20H23F3N2O2.C20H21F3N2O2.CH3.Pd/c2*1-19(2,3)27-18(26)25-11-8-13(9-12-25)14-6-7-16(20(21,22)23)15-5-4-10-24-17(14)15;;/h4-7,10,13H,8-9,11-12H2,1-3H3;4-8,10H,9,11-12H2,1-3H3;1H3;/q;;-1;
InChIKeyBXYWTLAQPQYKFD-UHFFFAOYSA-N
MW880.26 g/mol
LogP11.09
Rot. Bonds2

About tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium

tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium (PubChem CID 159411425) has the molecular formula C41H47F6N4O4Pd- and a molecular weight of 880.26 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium
PubChem CID159411425
Molecular FormulaC41H47F6N4O4Pd-
Molecular Weight880.26 g/mol
Exact Mass879.25
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C(F)(F)F)c3cccnc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)c3cccnc23)CC1.[CH3-].[Pd]
InChIInChI=1S/C20H23F3N2O2.C20H21F3N2O2.CH3.Pd/c2*1-19(2,3)27-18(26)25-11-8-13(9-12-25)14-6-7-16(20(21,22)23)15-5-4-10-24-17(14)15;;/h4-7,10,13H,8-9,11-12H2,1-3H3;4-8,10H,9,11-12H2,1-3H3;1H3;/q;;-1;
InChIKeyBXYWTLAQPQYKFD-UHFFFAOYSA-N
XLogP11.09
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.26
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(4-(1-propionyl-1,2,3,6-tetrahydropyridin-4-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49781043
5-[4-(Trifluoromethyl)phenyl]benzo[f]quinoline
CID 168328056
15,16-Bis[[2-(trifluoromethyl)phenyl]methyl]-4,13,15,16,18-pentazapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3(8),4,6,9,19-hexaene-14,17-dione
CID 177854027
9-(4-Phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid
CID 117073620
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate
CID 11600069
tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 20765924
tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352587
N-[2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
CID 53636137
Tert-butyl 2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 53845937
(2R*,4S*)-2-Benzyl-1-(4-quinolylmethyl)-N-(4-quinolylmethyl)-N-trifluoroacetyl-4-piperidinamine
CID 57028147
(2R*,4S*)-2-Benzyl-1-t-butyloxycarbonyl-N-(4-quinolylmethyl)-N-trifluoroacetyl-4-piperidinamine
CID 57080478
1,1-Dimethylethyl 4-fluoro-4-(5-quinolinyl)-1-piperidinecarboxylate
CID 58064171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium (CID 159411425) is tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium is CC(C)(C)OC(=O)N1CC=C(c2ccc(C(F)(F)F)c3cccnc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)c3cccnc23)CC1.[CH3-].[Pd].
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium?
The InChIKey is BXYWTLAQPQYKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2.C20H21F3N2O2.CH3.Pd/c2*1-19(2,3)27-18(26)25-11-8-13(9-12-25)14-6-7-16(20(21,22)23)15-5-4-10-24-17(14)15;;/h4-7,10,13H,8-9,11-12H2,1-3H3;4-8,10H,9,11-12H2,1-3H3;1H3;/q;;-1;.
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium?
tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium has a molecular weight of 880.26 g/mol, XLogP of 11.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;carbanide;palladium is sourced from PubChem (CID 159411425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).