tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H21BrF3N3O3 — CID 177368915

IUPACtert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(N2C[C@@H](C(F)(F)F)NC2=O)C1
InChIInChI=1S/C18H21BrF3N3O3/c1-17(2,3)28-16(27)24-7-10-6-11(19)4-5-12(10)13(8-24)25-9-14(18(20,21)22)23-15(25)26/h4-6,13-14H,7-9H2,1-3H3,(H,23,26)/t13?,14-/m0/s1
InChIKeyQDADLHVASLIBIC-KZUDCZAMSA-N
MW464.28 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 177368915) has the molecular formula C18H21BrF3N3O3 and a molecular weight of 464.28 g/mol. Its IUPAC name is tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID177368915
Molecular FormulaC18H21BrF3N3O3
Molecular Weight464.28 g/mol
Exact Mass463.07
IUPAC Nametert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(N2C[C@@H](C(F)(F)F)NC2=O)C1
InChIInChI=1S/C18H21BrF3N3O3/c1-17(2,3)28-16(27)24-7-10-6-11(19)4-5-12(10)13(8-24)25-9-14(18(20,21)22)23-15(25)26/h4-6,13-14H,7-9H2,1-3H3,(H,23,26)/t13?,14-/m0/s1
InChIKeyQDADLHVASLIBIC-KZUDCZAMSA-N
XLogP4.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 177368915) is tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(N2C[C@@H](C(F)(F)F)NC2=O)C1.
What is the InChIKey of tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QDADLHVASLIBIC-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H21BrF3N3O3/c1-17(2,3)28-16(27)24-7-10-6-11(19)4-5-12(10)13(8-24)25-9-14(18(20,21)22)23-15(25)26/h4-6,13-14H,7-9H2,1-3H3,(H,23,26)/t13?,14-/m0/s1.
What are the key properties of tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 464.28 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 177368915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).