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

C21H28F3N3O4 — CID 108548270

IUPACtert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H28F3N3O4/c1-20(2,3)31-19(30)25-11-8-17(28)26-14-9-12-27(13-10-14)18(29)15-6-4-5-7-16(15)21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyVADWINKULCVNDT-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.34
Rot. Bonds5

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

tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate (PubChem CID 108548270) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate
PubChem CID108548270
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nametert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H28F3N3O4/c1-20(2,3)31-19(30)25-11-8-17(28)26-14-9-12-27(13-10-14)18(29)15-6-4-5-7-16(15)21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyVADWINKULCVNDT-UHFFFAOYSA-N
XLogP3.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548266
tert-butyl N-[3-[[1-(2-bromobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919588
tert-butyl N-[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548229
3-methoxy-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide
CID 108556215
tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548176
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548224
4-(4-methylphenyl)-4-oxo-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]butanamide
CID 108552068
tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919362
2-(4-methylphenoxy)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
CID 108556994
tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548249
2-methoxy-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549236
tert-butyl N-[3-[[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate (CID 108548270) is tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate?
The InChIKey is VADWINKULCVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-20(2,3)31-19(30)25-11-8-17(28)26-14-9-12-27(13-10-14)18(29)15-6-4-5-7-16(15)21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate has a molecular weight of 443.47 g/mol, XLogP of 3.34, 5 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-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 108548270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).