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

C38H40F3N5O3 — CID 73437736

IUPACN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccccc5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H40F3N5O3/c1-26-33(28-11-13-32(14-12-28)49-38(39,40)41)8-5-9-34(26)37(48)44-30-16-20-45(21-17-30)25-27-10-15-35(42-24-27)46-22-18-31(19-23-46)43-36(47)29-6-3-2-4-7-29/h2-15,24,30-31H,16-23,25H2,1H3,(H,43,47)(H,44,48)
InChIKeyVVUIJPSFLDGJEK-UHFFFAOYSA-N
MW671.76 g/mol
LogP6.75
Rot. Bonds9

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

N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 73437736) has the molecular formula C38H40F3N5O3 and a molecular weight of 671.76 g/mol. Its IUPAC name is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID73437736
Molecular FormulaC38H40F3N5O3
Molecular Weight671.76 g/mol
Exact Mass671.31
IUPAC NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccccc5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H40F3N5O3/c1-26-33(28-11-13-32(14-12-28)49-38(39,40)41)8-5-9-34(26)37(48)44-30-16-20-45(21-17-30)25-27-10-15-35(42-24-27)46-22-18-31(19-23-46)43-36(47)29-6-3-2-4-7-29/h2-15,24,30-31H,16-23,25H2,1H3,(H,43,47)(H,44,48)
InChIKeyVVUIJPSFLDGJEK-UHFFFAOYSA-N
XLogP6.75
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.76
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide (CID 73437736) is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide is Cc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccccc5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is VVUIJPSFLDGJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N5O3/c1-26-33(28-11-13-32(14-12-28)49-38(39,40)41)8-5-9-34(26)37(48)44-30-16-20-45(21-17-30)25-27-10-15-35(42-24-27)46-22-18-31(19-23-46)43-36(47)29-6-3-2-4-7-29/h2-15,24,30-31H,16-23,25H2,1H3,(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-[4-(trifluoromethoxy)phenyl]benzamide?
N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 671.76 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 73437736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).