tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate

C28H34ClFN2O4 — CID 91521806

IUPACtert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cc(Cl)ccc2F)C2=COC=C(CC3=CC=CCC3)O2)CC1
InChIInChI=1S/C28H34ClFN2O4/c1-28(2,3)36-27(33)31-13-11-23(12-14-31)32(17-21-16-22(29)9-10-25(21)30)26-19-34-18-24(35-26)15-20-7-5-4-6-8-20/h4-5,7,9-10,16,18-19,23H,6,8,11-15,17H2,1-3H3
InChIKeyVMGCSIZSAUVCDH-UHFFFAOYSA-N
MW517.04 g/mol
LogP7.03
Rot. Bonds6

About tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 91521806) has the molecular formula C28H34ClFN2O4 and a molecular weight of 517.04 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate
PubChem CID91521806
Molecular FormulaC28H34ClFN2O4
Molecular Weight517.04 g/mol
Exact Mass516.22
IUPAC Nametert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cc(Cl)ccc2F)C2=COC=C(CC3=CC=CCC3)O2)CC1
InChIInChI=1S/C28H34ClFN2O4/c1-28(2,3)36-27(33)31-13-11-23(12-14-31)32(17-21-16-22(29)9-10-25(21)30)26-19-34-18-24(35-26)15-20-7-5-4-6-8-20/h4-5,7,9-10,16,18-19,23H,6,8,11-15,17H2,1-3H3
InChIKeyVMGCSIZSAUVCDH-UHFFFAOYSA-N
XLogP7.03
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.04
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate (CID 91521806) is tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2cc(Cl)ccc2F)C2=COC=C(CC3=CC=CCC3)O2)CC1.
What is the InChIKey of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is VMGCSIZSAUVCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN2O4/c1-28(2,3)36-27(33)31-13-11-23(12-14-31)32(17-21-16-22(29)9-10-25(21)30)26-19-34-18-24(35-26)15-20-7-5-4-6-8-20/h4-5,7,9-10,16,18-19,23H,6,8,11-15,17H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 517.04 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 91521806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).