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

C37H39F3N6O3 — CID 118155570

IUPACN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccccc5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C37H39F3N6O3/c1-25-31(28-11-13-34(42-23-28)49-37(38,39)40)8-5-9-32(25)36(48)44-29-14-18-45(19-15-29)24-26-10-12-33(41-22-26)46-20-16-30(17-21-46)43-35(47)27-6-3-2-4-7-27/h2-13,22-23,29-30H,14-21,24H2,1H3,(H,43,47)(H,44,48)
InChIKeyHOTXCVNHOSSGLP-UHFFFAOYSA-N
MW672.75 g/mol
LogP6.14
Rot. Bonds9

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

N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (PubChem CID 118155570) has the molecular formula C37H39F3N6O3 and a molecular weight of 672.75 g/mol. Its IUPAC name is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
PubChem CID118155570
Molecular FormulaC37H39F3N6O3
Molecular Weight672.75 g/mol
Exact Mass672.30
IUPAC NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccccc5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C37H39F3N6O3/c1-25-31(28-11-13-34(42-23-28)49-37(38,39)40)8-5-9-32(25)36(48)44-29-14-18-45(19-15-29)24-26-10-12-33(41-22-26)46-20-16-30(17-21-46)43-35(47)27-6-3-2-4-7-27/h2-13,22-23,29-30H,14-21,24H2,1H3,(H,43,47)(H,44,48)
InChIKeyHOTXCVNHOSSGLP-UHFFFAOYSA-N
XLogP6.14
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 56.14
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-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The IUPAC name of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (CID 118155570) is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-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-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is Cc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccccc5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)nc1.
What is the InChIKey of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The InChIKey is HOTXCVNHOSSGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N6O3/c1-25-31(28-11-13-34(42-23-28)49-37(38,39)40)8-5-9-32(25)36(48)44-29-14-18-45(19-15-29)24-26-10-12-33(41-22-26)46-20-16-30(17-21-46)43-35(47)27-6-3-2-4-7-27/h2-13,22-23,29-30H,14-21,24H2,1H3,(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-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide has a molecular weight of 672.75 g/mol, XLogP of 6.14, 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-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 118155570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).