tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate

C24H35FN4O3 — CID 123915403

IUPACtert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate
SMILESCOCCC(c1cncn1C(C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H35FN4O3/c1-18(19-6-8-20(25)9-7-19)29-17-26-16-22(29)21(10-15-31-5)27-11-13-28(14-12-27)23(30)32-24(2,3)4/h6-9,16-18,21H,10-15H2,1-5H3
InChIKeyNDICYYARENZWJR-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.26
Rot. Bonds7

About tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate (PubChem CID 123915403) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate
PubChem CID123915403
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC Nametert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate
SMILESCOCCC(c1cncn1C(C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H35FN4O3/c1-18(19-6-8-20(25)9-7-19)29-17-26-16-22(29)21(10-15-31-5)27-11-13-28(14-12-27)23(30)32-24(2,3)4/h6-9,16-18,21H,10-15H2,1-5H3
InChIKeyNDICYYARENZWJR-UHFFFAOYSA-N
XLogP4.26
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane
CID 160946459
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
CID 123233975
tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate
CID 159783880
tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate
CID 135142310
tert-butyl 6-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 118230757
tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 159113943
tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123664803
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl N-[1-[3-(4-methoxybutan-2-yl)imidazol-4-yl]ethyl]carbamate
CID 114706497
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate (CID 123915403) is tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate is COCCC(c1cncn1C(C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate?
The InChIKey is NDICYYARENZWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-18(19-6-8-20(25)9-7-19)29-17-26-16-22(29)21(10-15-31-5)27-11-13-28(14-12-27)23(30)32-24(2,3)4/h6-9,16-18,21H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 123915403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).