N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide

C36H36ClF3N6O3 — CID 118155554

IUPACN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESO=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1)c1ccccc1
InChIInChI=1S/C36H36ClF3N6O3/c37-33-29(26-10-12-32(42-22-26)49-36(38,39)40)7-4-8-30(33)35(48)44-27-13-17-45(18-14-27)23-24-9-11-31(41-21-24)46-19-15-28(16-20-46)43-34(47)25-5-2-1-3-6-25/h1-12,21-22,27-28H,13-20,23H2,(H,43,47)(H,44,48)
InChIKeyVZJHGFXDFZTSBE-UHFFFAOYSA-N
MW693.17 g/mol
LogP6.49
Rot. Bonds9

About N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide

N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (PubChem CID 118155554) has the molecular formula C36H36ClF3N6O3 and a molecular weight of 693.17 g/mol. Its IUPAC name is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
PubChem CID118155554
Molecular FormulaC36H36ClF3N6O3
Molecular Weight693.17 g/mol
Exact Mass692.25
IUPAC NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESO=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1)c1ccccc1
InChIInChI=1S/C36H36ClF3N6O3/c37-33-29(26-10-12-32(42-22-26)49-36(38,39)40)7-4-8-30(33)35(48)44-27-13-17-45(18-14-27)23-24-9-11-31(41-21-24)46-19-15-28(16-20-46)43-34(47)25-5-2-1-3-6-25/h1-12,21-22,27-28H,13-20,23H2,(H,43,47)(H,44,48)
InChIKeyVZJHGFXDFZTSBE-UHFFFAOYSA-N
XLogP6.49
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.17
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The IUPAC name of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (CID 118155554) is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is O=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The InChIKey is VZJHGFXDFZTSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClF3N6O3/c37-33-29(26-10-12-32(42-22-26)49-36(38,39)40)7-4-8-30(33)35(48)44-27-13-17-45(18-14-27)23-24-9-11-31(41-21-24)46-19-15-28(16-20-46)43-34(47)25-5-2-1-3-6-25/h1-12,21-22,27-28H,13-20,23H2,(H,43,47)(H,44,48).
What are the key properties of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide has a molecular weight of 693.17 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 118155554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).