N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C38H40FN5O3 — CID 15410391

IUPACN-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C38H40FN5O3/c1-42(37(45)28-7-3-2-4-8-28)25-30(29-13-16-35-36(23-29)47-26-46-35)17-20-43-21-18-32(19-22-43)40-38-41-33-9-5-6-10-34(33)44(38)24-27-11-14-31(39)15-12-27/h2-16,23,30,32H,17-22,24-26H2,1H3,(H,40,41)
InChIKeyZMUNBRHLLWBTBJ-UHFFFAOYSA-N
MW633.77 g/mol
LogP6.77
Rot. Bonds11

About N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 15410391) has the molecular formula C38H40FN5O3 and a molecular weight of 633.77 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID15410391
Molecular FormulaC38H40FN5O3
Molecular Weight633.77 g/mol
Exact Mass633.31
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C38H40FN5O3/c1-42(37(45)28-7-3-2-4-8-28)25-30(29-13-16-35-36(23-29)47-26-46-35)17-20-43-21-18-32(19-22-43)40-38-41-33-9-5-6-10-34(33)44(38)24-27-11-14-31(39)15-12-27/h2-16,23,30,32H,17-22,24-26H2,1H3,(H,40,41)
InChIKeyZMUNBRHLLWBTBJ-UHFFFAOYSA-N
XLogP6.77
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 15410391) is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is ZMUNBRHLLWBTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN5O3/c1-42(37(45)28-7-3-2-4-8-28)25-30(29-13-16-35-36(23-29)47-26-46-35)17-20-43-21-18-32(19-22-43)40-38-41-33-9-5-6-10-34(33)44(38)24-27-11-14-31(39)15-12-27/h2-16,23,30,32H,17-22,24-26H2,1H3,(H,40,41).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 633.77 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 15410391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).