N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide

C27H26F3N3O4 — CID 121413430

IUPACN-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@@H](c1ccc2c(c1)OC(F)(F)O2)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C27H26F3N3O4/c28-20-5-1-2-7-22(20)35-16-15-33-13-10-18(11-14-33)26(34)32-25(21-6-3-4-12-31-21)19-8-9-23-24(17-19)37-27(29,30)36-23/h1-9,12,17-18,25H,10-11,13-16H2,(H,32,34)/t25-/m0/s1
InChIKeyVEBQEHGUGKKUOT-VWLOTQADSA-N
MW513.52 g/mol
LogP4.54
Rot. Bonds8

About N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide

N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 121413430) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
PubChem CID121413430
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC NameN-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@@H](c1ccc2c(c1)OC(F)(F)O2)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C27H26F3N3O4/c28-20-5-1-2-7-22(20)35-16-15-33-13-10-18(11-14-33)26(34)32-25(21-6-3-4-12-31-21)19-8-9-23-24(17-19)37-27(29,30)36-23/h1-9,12,17-18,25H,10-11,13-16H2,(H,32,34)/t25-/m0/s1
InChIKeyVEBQEHGUGKKUOT-VWLOTQADSA-N
XLogP4.54
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide (CID 121413430) is N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide is O=C(N[C@@H](c1ccc2c(c1)OC(F)(F)O2)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1.
What is the InChIKey of N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The InChIKey is VEBQEHGUGKKUOT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c28-20-5-1-2-7-22(20)35-16-15-33-13-10-18(11-14-33)26(34)32-25(21-6-3-4-12-31-21)19-8-9-23-24(17-19)37-27(29,30)36-23/h1-9,12,17-18,25H,10-11,13-16H2,(H,32,34)/t25-/m0/s1.
What are the key properties of N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121413430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).