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

C36H36ClF3N6O3 — CID 118155553

IUPACN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4ccccc4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)nc2)c1
InChIInChI=1S/C36H36ClF3N6O3/c37-31-9-7-26(20-30(31)27-8-11-33(42-22-27)49-36(38,39)40)35(48)44-28-12-16-45(17-13-28)23-24-6-10-32(41-21-24)46-18-14-29(15-19-46)43-34(47)25-4-2-1-3-5-25/h1-11,20-22,28-29H,12-19,23H2,(H,43,47)(H,44,48)
InChIKeyLOYWKZLBONZKJH-UHFFFAOYSA-N
MW693.17 g/mol
LogP6.49
Rot. Bonds9

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

N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (PubChem CID 118155553) 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]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
PubChem CID118155553
Molecular FormulaC36H36ClF3N6O3
Molecular Weight693.17 g/mol
Exact Mass692.25
IUPAC NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4ccccc4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)nc2)c1
InChIInChI=1S/C36H36ClF3N6O3/c37-31-9-7-26(20-30(31)27-8-11-33(42-22-27)49-36(38,39)40)35(48)44-28-12-16-45(17-13-28)23-24-6-10-32(41-21-24)46-18-14-29(15-19-46)43-34(47)25-4-2-1-3-5-25/h1-11,20-22,28-29H,12-19,23H2,(H,43,47)(H,44,48)
InChIKeyLOYWKZLBONZKJH-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]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The IUPAC name of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (CID 118155553) is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-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]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4ccccc4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)nc2)c1.
What is the InChIKey of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The InChIKey is LOYWKZLBONZKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClF3N6O3/c37-31-9-7-26(20-30(31)27-8-11-33(42-22-27)49-36(38,39)40)35(48)44-28-12-16-45(17-13-28)23-24-6-10-32(41-21-24)46-18-14-29(15-19-46)43-34(47)25-4-2-1-3-5-25/h1-11,20-22,28-29H,12-19,23H2,(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]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-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]-4-chloro-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 118155553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).