tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate

C29H36F6N2O2 — CID 76675869

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccccc2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36F6N2O2/c1-6-24-15-23(36-17-19-11-21(28(30,31)32)14-22(12-19)29(33,34)35)16-25(13-20-10-8-7-9-18(20)2)37(24)26(38)39-27(3,4)5/h7-12,14,23-25,36H,6,13,15-17H2,1-5H3
InChIKeyQPEURKAUBUPQRB-UHFFFAOYSA-N
MW558.61 g/mol
LogP7.91
Rot. Bonds6

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 76675869) has the molecular formula C29H36F6N2O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate
PubChem CID76675869
Molecular FormulaC29H36F6N2O2
Molecular Weight558.61 g/mol
Exact Mass558.27
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccccc2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36F6N2O2/c1-6-24-15-23(36-17-19-11-21(28(30,31)32)14-22(12-19)29(33,34)35)16-25(13-20-10-8-7-9-18(20)2)37(24)26(38)39-27(3,4)5/h7-12,14,23-25,36H,6,13,15-17H2,1-5H3
InChIKeyQPEURKAUBUPQRB-UHFFFAOYSA-N
XLogP7.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethyl-1-methylpiperidin-4-amine
CID 143612420
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-diethyl-1-methylpiperidin-4-amine
CID 143612399
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone
CID 87310453
2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 162584304
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 86636085
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
CID 76675986
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
[3,5-bis(trifluoromethyl)phenyl]methanamine;tert-butyl (2S,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(cyclohexylmethyl)-6-ethylpiperidine-1-carboxylate;tert-butyl (2S,6R)-2-(cyclohexylmethyl)-6-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl 2-(cyclohexylmethyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;4-methoxypyridine
CID 158809035
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87152429
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 76593111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate (CID 76675869) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate is CCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccccc2C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is QPEURKAUBUPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F6N2O2/c1-6-24-15-23(36-17-19-11-21(28(30,31)32)14-22(12-19)29(33,34)35)16-25(13-20-10-8-7-9-18(20)2)37(24)26(38)39-27(3,4)5/h7-12,14,23-25,36H,6,13,15-17H2,1-5H3.
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 76675869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).