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

C24H34FN5O3 — CID 70674208

IUPACtert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4nccn4)cc3F)CC2)CC1
InChIInChI=1S/C24H34FN5O3/c1-24(2,3)33-23(31)29-14-12-28(13-15-29)19-6-4-18(5-7-19)17-32-22-9-8-20(16-21(22)25)30-26-10-11-27-30/h8-11,16,18-19H,4-7,12-15,17H2,1-3H3
InChIKeyHHGPOVPBFGDSSZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.90
Rot. Bonds5

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

tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 70674208) 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-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
PubChem CID70674208
Molecular FormulaC24H34FN5O3
Molecular Weight459.57 g/mol
Exact Mass459.26
IUPAC Nametert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4nccn4)cc3F)CC2)CC1
InChIInChI=1S/C24H34FN5O3/c1-24(2,3)33-23(31)29-14-12-28(13-15-29)19-6-4-18(5-7-19)17-32-22-9-8-20(16-21(22)25)30-26-10-11-27-30/h8-11,16,18-19H,4-7,12-15,17H2,1-3H3
InChIKeyHHGPOVPBFGDSSZ-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate (CID 70674208) is tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4nccn4)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is HHGPOVPBFGDSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O3/c1-24(2,3)33-23(31)29-14-12-28(13-15-29)19-6-4-18(5-7-19)17-32-22-9-8-20(16-21(22)25)30-26-10-11-27-30/h8-11,16,18-19H,4-7,12-15,17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-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-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 70674208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).