tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate

C29H40F2N2O2 — CID 129219796

IUPACtert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)CC(CCN1CCCC(F)(F)C1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H40F2N2O2/c1-28(2,3)35-27(34)21-26(16-19-32-18-10-17-29(30,31)23-32)33(22-25-13-8-5-9-14-25)20-15-24-11-6-4-7-12-24/h4-9,11-14,26H,10,15-23H2,1-3H3
InChIKeyYPLZRLBUISIVSD-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.95
Rot. Bonds11

About tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate

tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate (PubChem CID 129219796) has the molecular formula C29H40F2N2O2 and a molecular weight of 486.65 g/mol. Its IUPAC name is tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate
PubChem CID129219796
Molecular FormulaC29H40F2N2O2
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Nametert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)CC(CCN1CCCC(F)(F)C1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H40F2N2O2/c1-28(2,3)35-27(34)21-26(16-19-32-18-10-17-29(30,31)23-32)33(22-25-13-8-5-9-14-25)20-15-24-11-6-4-7-12-24/h4-9,11-14,26H,10,15-23H2,1-3H3
InChIKeyYPLZRLBUISIVSD-UHFFFAOYSA-N
XLogP5.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate?
The IUPAC name of tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate (CID 129219796) is tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate.
What is the SMILES notation for tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate?
The canonical SMILES for tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate is CC(C)(C)OC(=O)CC(CCN1CCCC(F)(F)C1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate?
The InChIKey is YPLZRLBUISIVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N2O2/c1-28(2,3)35-27(34)21-26(16-19-32-18-10-17-29(30,31)23-32)33(22-25-13-8-5-9-14-25)20-15-24-11-6-4-7-12-24/h4-9,11-14,26H,10,15-23H2,1-3H3.
What are the key properties of tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate?
tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate has a molecular weight of 486.65 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate is sourced from PubChem (CID 129219796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).