tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate

C28H39FN2O4 — CID 166065031

IUPACtert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCCOc1cc(CN2CCC(CNC(=O)OC(C)(C)C)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C28H39FN2O4/c1-6-33-24-16-21(17-25(34-7-2)26(24)22-8-10-23(29)11-9-22)19-31-14-12-20(13-15-31)18-30-27(32)35-28(3,4)5/h8-11,16-17,20H,6-7,12-15,18-19H2,1-5H3,(H,30,32)
InChIKeyQRQDQOKTCKQYIX-UHFFFAOYSA-N
MW486.63 g/mol
LogP6.03
Rot. Bonds9

About tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate (PubChem CID 166065031) has the molecular formula C28H39FN2O4 and a molecular weight of 486.63 g/mol. Its IUPAC name is tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
PubChem CID166065031
Molecular FormulaC28H39FN2O4
Molecular Weight486.63 g/mol
Exact Mass486.29
IUPAC Nametert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCCOc1cc(CN2CCC(CNC(=O)OC(C)(C)C)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C28H39FN2O4/c1-6-33-24-16-21(17-25(34-7-2)26(24)22-8-10-23(29)11-9-22)19-31-14-12-20(13-15-31)18-30-27(32)35-28(3,4)5/h8-11,16-17,20H,6-7,12-15,18-19H2,1-5H3,(H,30,32)
InChIKeyQRQDQOKTCKQYIX-UHFFFAOYSA-N
XLogP6.03
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate (CID 166065031) is tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate is CCOc1cc(CN2CCC(CNC(=O)OC(C)(C)C)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is QRQDQOKTCKQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN2O4/c1-6-33-24-16-21(17-25(34-7-2)26(24)22-8-10-23(29)11-9-22)19-31-14-12-20(13-15-31)18-30-27(32)35-28(3,4)5/h8-11,16-17,20H,6-7,12-15,18-19H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 486.63 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 166065031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).