6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

C33H36F3N5O5 — CID 66710593

IUPAC6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cccc(OC(F)(F)F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C33H36F3N5O5/c1-22(42)38-25-6-8-27(9-7-25)45-28-13-17-41(18-14-28)32(44)30-10-5-24(20-37-30)31(43)39-26-11-15-40(16-12-26)21-23-3-2-4-29(19-23)46-33(34,35)36/h2-10,19-20,26,28H,11-18,21H2,1H3,(H,38,42)(H,39,43)
InChIKeyNXUARYUTSSUSSG-UHFFFAOYSA-N
MW639.68 g/mol
LogP5.02
Rot. Bonds9

About 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710593) has the molecular formula C33H36F3N5O5 and a molecular weight of 639.68 g/mol. Its IUPAC name is 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710593
Molecular FormulaC33H36F3N5O5
Molecular Weight639.68 g/mol
Exact Mass639.27
IUPAC Name6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cccc(OC(F)(F)F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C33H36F3N5O5/c1-22(42)38-25-6-8-27(9-7-25)45-28-13-17-41(18-14-28)32(44)30-10-5-24(20-37-30)31(43)39-26-11-15-40(16-12-26)21-23-3-2-4-29(19-23)46-33(34,35)36/h2-10,19-20,26,28H,11-18,21H2,1H3,(H,38,42)(H,39,43)
InChIKeyNXUARYUTSSUSSG-UHFFFAOYSA-N
XLogP5.02
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 66710593) is 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is CC(=O)Nc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cccc(OC(F)(F)F)c5)CC4)cn3)CC2)cc1.
What is the InChIKey of 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is NXUARYUTSSUSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O5/c1-22(42)38-25-6-8-27(9-7-25)45-28-13-17-41(18-14-28)32(44)30-10-5-24(20-37-30)31(43)39-26-11-15-40(16-12-26)21-23-3-2-4-29(19-23)46-33(34,35)36/h2-10,19-20,26,28H,11-18,21H2,1H3,(H,38,42)(H,39,43).
What are the key properties of 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 639.68 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetamidophenoxy)piperidine-1-carbonyl]-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).