tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate

C24H34FN5O3 — CID 70674206

IUPACtert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4cnnc4)cc3F)CC2)CC1
InChIInChI=1S/C24H34FN5O3/c1-24(2,3)33-23(31)29-12-10-28(11-13-29)19-6-4-18(5-7-19)15-32-22-9-8-20(14-21(22)25)30-16-26-27-17-30/h8-9,14,16-19H,4-7,10-13,15H2,1-3H3
InChIKeyNFILVFBAVWIUNJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 70674206) has the molecular formula C24H34FN5O3 and a molecular weight of 459.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
PubChem CID70674206
Molecular FormulaC24H34FN5O3
Molecular Weight459.57 g/mol
Exact Mass459.26
IUPAC Nametert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4cnnc4)cc3F)CC2)CC1
InChIInChI=1S/C24H34FN5O3/c1-24(2,3)33-23(31)29-12-10-28(11-13-29)19-6-4-18(5-7-19)15-32-22-9-8-20(14-21(22)25)30-16-26-27-17-30/h8-9,14,16-19H,4-7,10-13,15H2,1-3H3
InChIKeyNFILVFBAVWIUNJ-UHFFFAOYSA-N
XLogP3.90
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
CID 70674208
tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
CID 70673619
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
[1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
CID 70674787
dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634895
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948
tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 59452658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate (CID 70674206) is tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4cnnc4)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is NFILVFBAVWIUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O3/c1-24(2,3)33-23(31)29-12-10-28(11-13-29)19-6-4-18(5-7-19)15-32-22-9-8-20(14-21(22)25)30-16-26-27-17-30/h8-9,14,16-19H,4-7,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 70674206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).