tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate

C25H28FN3O2 — CID 123267711

IUPACtert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate
SMILESCC(c1ccc(F)cc1)n1cncc1-c1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H28FN3O2/c1-17(18-7-11-21(26)12-8-18)29-16-27-15-22(29)19-5-9-20(10-6-19)25(13-14-25)28-23(30)31-24(2,3)4/h5-12,15-17H,13-14H2,1-4H3,(H,28,30)
InChIKeyLUIWRSTUNBDCIH-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate

tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate (PubChem CID 123267711) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate
PubChem CID123267711
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Nametert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate
SMILESCC(c1ccc(F)cc1)n1cncc1-c1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H28FN3O2/c1-17(18-7-11-21(26)12-8-18)29-16-27-15-22(29)19-5-9-20(10-6-19)25(13-14-25)28-23(30)31-24(2,3)4/h5-12,15-17H,13-14H2,1-4H3,(H,28,30)
InChIKeyLUIWRSTUNBDCIH-UHFFFAOYSA-N
XLogP5.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
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CID 123233975
N-[1-[4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]phenyl]cyclopropyl]acetamide
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tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate
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tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
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tert-butyl N-[1-[4-(5-amino-3-chloropyrazin-2-yl)phenyl]cyclobutyl]carbamate
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tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
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tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
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tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate
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N-[1-(4-fluorophenyl)cyclopentyl]acetamide
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methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate (CID 123267711) is tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate is CC(c1ccc(F)cc1)n1cncc1-c1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate?
The InChIKey is LUIWRSTUNBDCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-17(18-7-11-21(26)12-8-18)29-16-27-15-22(29)19-5-9-20(10-6-19)25(13-14-25)28-23(30)31-24(2,3)4/h5-12,15-17H,13-14H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate?
tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate has a molecular weight of 421.52 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 123267711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).