tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate

C21H26F3N5O3 — CID 155172177

IUPACtert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate
SMILESCCc1c(/C=C(\NC=O)C(F)(F)F)nc(-c2nc(NC(=O)OC(C)(C)C)ccc2C)n1C
InChIInChI=1S/C21H26F3N5O3/c1-7-14-13(10-15(25-11-30)21(22,23)24)26-18(29(14)6)17-12(2)8-9-16(27-17)28-19(31)32-20(3,4)5/h8-11H,7H2,1-6H3,(H,25,30)(H,27,28,31)/b15-10-
InChIKeyPNTBDJCIMBSOBG-GDNBJRDFSA-N
MW453.47 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate

tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate (PubChem CID 155172177) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate
PubChem CID155172177
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Nametert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate
SMILESCCc1c(/C=C(\NC=O)C(F)(F)F)nc(-c2nc(NC(=O)OC(C)(C)C)ccc2C)n1C
InChIInChI=1S/C21H26F3N5O3/c1-7-14-13(10-15(25-11-30)21(22,23)24)26-18(29(14)6)17-12(2)8-9-16(27-17)28-19(31)32-20(3,4)5/h8-11H,7H2,1-6H3,(H,25,30)(H,27,28,31)/b15-10-
InChIKeyPNTBDJCIMBSOBG-GDNBJRDFSA-N
XLogP4.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate (CID 155172177) is tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate is CCc1c(/C=C(\NC=O)C(F)(F)F)nc(-c2nc(NC(=O)OC(C)(C)C)ccc2C)n1C.
What is the InChIKey of tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate?
The InChIKey is PNTBDJCIMBSOBG-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-7-14-13(10-15(25-11-30)21(22,23)24)26-18(29(14)6)17-12(2)8-9-16(27-17)28-19(31)32-20(3,4)5/h8-11H,7H2,1-6H3,(H,25,30)(H,27,28,31)/b15-10-.
What are the key properties of tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate?
tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate has a molecular weight of 453.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-ethyl-1-methyl-4-[(Z)-3,3,3-trifluoro-2-formamidoprop-1-enyl]imidazol-2-yl]-5-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 155172177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).