tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate

C25H29F3N2O4 — CID 123278626

IUPACtert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H29F3N2O4/c1-24(2,3)34-23(32)29-16-17-4-8-20(9-5-17)30-14-12-19(13-15-30)22(31)18-6-10-21(11-7-18)33-25(26,27)28/h4-11,19H,12-16H2,1-3H3,(H,29,32)
InChIKeyLSCUBNRLXNCEPP-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate (PubChem CID 123278626) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate
PubChem CID123278626
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Nametert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H29F3N2O4/c1-24(2,3)34-23(32)29-16-17-4-8-20(9-5-17)30-14-12-19(13-15-30)22(31)18-6-10-21(11-7-18)33-25(26,27)28/h4-11,19H,12-16H2,1-3H3,(H,29,32)
InChIKeyLSCUBNRLXNCEPP-UHFFFAOYSA-N
XLogP5.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide
CID 89158031
tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 166200909
[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 134093506
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766
tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate
CID 24516703
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907147
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate (CID 123278626) is tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(N2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate?
The InChIKey is LSCUBNRLXNCEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-24(2,3)34-23(32)29-16-17-4-8-20(9-5-17)30-14-12-19(13-15-30)22(31)18-6-10-21(11-7-18)33-25(26,27)28/h4-11,19H,12-16H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate has a molecular weight of 478.51 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 123278626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).