tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

C22H33F3N2O3 — CID 135385121

IUPACtert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33F3N2O3/c1-20(2,3)30-19(28)26-11-9-18(10-12-26)27(15-21(4,5)29)14-16-7-6-8-17(13-16)22(23,24)25/h6-8,13,18,29H,9-12,14-15H2,1-5H3
InChIKeyFTCAPTHVOBFCEB-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 135385121) has the molecular formula C22H33F3N2O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID135385121
Molecular FormulaC22H33F3N2O3
Molecular Weight430.51 g/mol
Exact Mass430.24
IUPAC Nametert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33F3N2O3/c1-20(2,3)30-19(28)26-11-9-18(10-12-26)27(15-21(4,5)29)14-16-7-6-8-17(13-16)22(23,24)25/h6-8,13,18,29H,9-12,14-15H2,1-5H3
InChIKeyFTCAPTHVOBFCEB-UHFFFAOYSA-N
XLogP4.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carboxylate
CID 158742591
2-methyl-1-[piperidin-4-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 135384501
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 167488165
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072557
4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
CID 158172237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 135385121) is tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is CC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is FTCAPTHVOBFCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O3/c1-20(2,3)30-19(28)26-11-9-18(10-12-26)27(15-21(4,5)29)14-16-7-6-8-17(13-16)22(23,24)25/h6-8,13,18,29H,9-12,14-15H2,1-5H3.
What are the key properties of tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135385121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).