tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate

C24H29F3N2O2 — CID 68997556

IUPACtert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-15-5-4-6-21(29)18-9-13-20(14-10-18)28-16-17-7-11-19(12-8-17)24(25,26)27/h7-14,21,28H,4-6,15-16H2,1-3H3
InChIKeyJLCIZEIEADFPKJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.78
Rot. Bonds4

About tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate

tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate (PubChem CID 68997556) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
PubChem CID68997556
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Nametert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-15-5-4-6-21(29)18-9-13-20(14-10-18)28-16-17-7-11-19(12-8-17)24(25,26)27/h7-14,21,28H,4-6,15-16H2,1-3H3
InChIKeyJLCIZEIEADFPKJ-UHFFFAOYSA-N
XLogP6.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908638
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[4-(2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 167116939
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid
CID 138460959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate (CID 68997556) is tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is JLCIZEIEADFPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-15-5-4-6-21(29)18-9-13-20(14-10-18)28-16-17-7-11-19(12-8-17)24(25,26)27/h7-14,21,28H,4-6,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate?
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68997556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).