tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate

C21H28F3N3O4 — CID 108919405

IUPACtert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C21H28F3N3O4/c1-21(2,3)31-20(30)25-9-6-16(28)26-12-13-7-10-27(11-8-13)19(29)14-4-5-15(22)18(24)17(14)23/h4-5,13H,6-12H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyPDCRRYBBWVGVNQ-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate (PubChem CID 108919405) 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-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
PubChem CID108919405
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nametert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C21H28F3N3O4/c1-21(2,3)31-20(30)25-9-6-16(28)26-12-13-7-10-27(11-8-13)19(29)14-4-5-15(22)18(24)17(14)23/h4-5,13H,6-12H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyPDCRRYBBWVGVNQ-UHFFFAOYSA-N
XLogP2.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[1-(3-fluorobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919419
tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919263
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
tert-butyl N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919505
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919227
tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate (CID 108919405) is tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The InChIKey is PDCRRYBBWVGVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-21(2,3)31-20(30)25-9-6-16(28)26-12-13-7-10-27(11-8-13)19(29)14-4-5-15(22)18(24)17(14)23/h4-5,13H,6-12H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate has a molecular weight of 443.47 g/mol, XLogP of 2.99, 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-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 108919405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).