tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate

C17H24F3N5O4 — CID 550871

IUPACtert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cnc(C(F)(F)F)[nH]1)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C17H24F3N5O4/c1-16(2,3)29-15(28)24-10(7-9-8-22-14(23-9)17(18,19)20)13(27)25-6-4-5-11(25)12(21)26/h8,10-11H,4-7H2,1-3H3,(H2,21,26)(H,22,23)(H,24,28)
InChIKeyULQTWVWESBJAGS-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.34
Rot. Bonds5

About tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate

tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate (PubChem CID 550871) has the molecular formula C17H24F3N5O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate
PubChem CID550871
Molecular FormulaC17H24F3N5O4
Molecular Weight419.40 g/mol
Exact Mass419.18
IUPAC Nametert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cnc(C(F)(F)F)[nH]1)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C17H24F3N5O4/c1-16(2,3)29-15(28)24-10(7-9-8-22-14(23-9)17(18,19)20)13(27)25-6-4-5-11(25)12(21)26/h8,10-11H,4-7H2,1-3H3,(H2,21,26)(H,22,23)(H,24,28)
InChIKeyULQTWVWESBJAGS-UHFFFAOYSA-N
XLogP1.34
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate (CID 550871) is tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cnc(C(F)(F)F)[nH]1)C(=O)N1CCCC1C(N)=O.
What is the InChIKey of tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate?
The InChIKey is ULQTWVWESBJAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O4/c1-16(2,3)29-15(28)24-10(7-9-8-22-14(23-9)17(18,19)20)13(27)25-6-4-5-11(25)12(21)26/h8,10-11H,4-7H2,1-3H3,(H2,21,26)(H,22,23)(H,24,28).
What are the key properties of tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate?
tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate has a molecular weight of 419.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]carbamate is sourced from PubChem (CID 550871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).