tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate

C17H22F3N3O4 — CID 108920770

IUPACtert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(26)21-9-8-13(24)23-12-7-5-4-6-11(12)10-22-14(25)17(18,19)20/h4-7H,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyASNXRZDERHVJDW-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate

tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate (PubChem CID 108920770) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
PubChem CID108920770
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Nametert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(26)21-9-8-13(24)23-12-7-5-4-6-11(12)10-22-14(25)17(18,19)20/h4-7H,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyASNXRZDERHVJDW-UHFFFAOYSA-N
XLogP2.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[3-[2-[(2-methylprop-2-enoylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921120
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921040
tert-butyl N-[3-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921063
tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920858
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
3-(2-fluorophenyl)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 108934271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate (CID 108920770) is tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate?
The InChIKey is ASNXRZDERHVJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(26)21-9-8-13(24)23-12-7-5-4-6-11(12)10-22-14(25)17(18,19)20/h4-7H,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24).
What are the key properties of tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate has a molecular weight of 389.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate is sourced from PubChem (CID 108920770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).