tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate

C22H30F3N3O4 — CID 108919362

IUPACtert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(31)26-11-8-18(29)28-12-9-15(10-13-28)14-27-19(30)16-6-4-5-7-17(16)22(23,24)25/h4-7,15H,8-14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyLZWJRMGVGYCCHB-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate

tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate (PubChem CID 108919362) has the molecular formula C22H30F3N3O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate
PubChem CID108919362
Molecular FormulaC22H30F3N3O4
Molecular Weight457.49 g/mol
Exact Mass457.22
IUPAC Nametert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(31)26-11-8-18(29)28-12-9-15(10-13-28)14-27-19(30)16-6-4-5-7-17(16)22(23,24)25/h4-7,15H,8-14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyLZWJRMGVGYCCHB-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate
CID 108548270
tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919430
tert-butyl N-[3-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919516
tert-butyl N-[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919244
tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919459
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate (CID 108919362) is tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate?
The InChIKey is LZWJRMGVGYCCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(31)26-11-8-18(29)28-12-9-15(10-13-28)14-27-19(30)16-6-4-5-7-17(16)22(23,24)25/h4-7,15H,8-14H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate?
tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate has a molecular weight of 457.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 108919362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).