tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate

C20H28F3N3O5 — CID 58881678

IUPACtert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C20H28F3N3O5/c1-19(2,3)31-18(30)26-15(6-4-5-11-24-17(29)20(21,22)23)16(28)25-14-9-7-13(12-27)8-10-14/h7-10,15,27H,4-6,11-12H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)
InChIKeyIOFIIZHWHAVVMB-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.86
Rot. Bonds9

About tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate

tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate (PubChem CID 58881678) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate
PubChem CID58881678
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Nametert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C20H28F3N3O5/c1-19(2,3)31-18(30)26-15(6-4-5-11-24-17(29)20(21,22)23)16(28)25-14-9-7-13(12-27)8-10-14/h7-10,15,27H,4-6,11-12H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)
InChIKeyIOFIIZHWHAVVMB-UHFFFAOYSA-N
XLogP2.86
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44353833
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CID 44416819
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CID 123133811
CID 123133811
CID 68223390
CID 68223390
CID 142095140
CID 142095140
CID 408563
CID 408563
CID 164630732
CID 164630732
CID 164632778
CID 164632778
CID 10454795
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CID 20792432
CID 20792432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate (CID 58881678) is tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate?
The InChIKey is IOFIIZHWHAVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-19(2,3)31-18(30)26-15(6-4-5-11-24-17(29)20(21,22)23)16(28)25-14-9-7-13(12-27)8-10-14/h7-10,15,27H,4-6,11-12H2,1-3H3,(H,24,29)(H,25,28)(H,26,30).
What are the key properties of tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate?
tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate has a molecular weight of 447.45 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(hydroxymethyl)anilino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate is sourced from PubChem (CID 58881678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).