tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate

C18H23F3N2O3 — CID 122170309

IUPACtert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)22-14-6-4-12(5-7-14)13-8-10-23(11-9-13)15(24)18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,22,25)
InChIKeyQDIDVEHCVFKCBO-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate

tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate (PubChem CID 122170309) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
PubChem CID122170309
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)22-14-6-4-12(5-7-14)13-8-10-23(11-9-13)15(24)18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,22,25)
InChIKeyQDIDVEHCVFKCBO-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]phenyl]carbamate
CID 59419458
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde
CID 22077176
tert-butyl 4-[4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate
CID 171824216
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl N-[3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]carbamate
CID 118998315
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate
CID 177359972
tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
CID 142693881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate (CID 122170309) is tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate?
The InChIKey is QDIDVEHCVFKCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)22-14-6-4-12(5-7-14)13-8-10-23(11-9-13)15(24)18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate?
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate has a molecular weight of 372.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 122170309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).