tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate

C22H35F2N3O2 — CID 176921501

IUPACtert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate
SMILESCc1cc(CC2CCCN(C(=O)OC(C)(C)C)CC2)nn1C1CCC(F)(F)CC1
InChIInChI=1S/C22H35F2N3O2/c1-16-14-18(25-27(16)19-7-10-22(23,24)11-8-19)15-17-6-5-12-26(13-9-17)20(28)29-21(2,3)4/h14,17,19H,5-13,15H2,1-4H3
InChIKeySGVMJNSANQUWKL-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate

tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate (PubChem CID 176921501) has the molecular formula C22H35F2N3O2 and a molecular weight of 411.54 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate
PubChem CID176921501
Molecular FormulaC22H35F2N3O2
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Nametert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate
SMILESCc1cc(CC2CCCN(C(=O)OC(C)(C)C)CC2)nn1C1CCC(F)(F)CC1
InChIInChI=1S/C22H35F2N3O2/c1-16-14-18(25-27(16)19-7-10-22(23,24)11-8-19)15-17-6-5-12-26(13-9-17)20(28)29-21(2,3)4/h14,17,19H,5-13,15H2,1-4H3
InChIKeySGVMJNSANQUWKL-UHFFFAOYSA-N
XLogP5.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate (CID 176921501) is tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate is Cc1cc(CC2CCCN(C(=O)OC(C)(C)C)CC2)nn1C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate?
The InChIKey is SGVMJNSANQUWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N3O2/c1-16-14-18(25-27(16)19-7-10-22(23,24)11-8-19)15-17-6-5-12-26(13-9-17)20(28)29-21(2,3)4/h14,17,19H,5-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate?
tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate is sourced from PubChem (CID 176921501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).