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

C39H39FN4O4 — CID 10189708

IUPACN-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(C(=O)c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C39H39FN4O4/c1-42(39(46)29-7-3-2-4-8-29)25-31(30-13-16-35-36(23-30)48-26-47-35)19-22-43-20-17-28(18-21-43)37(45)38-41-33-9-5-6-10-34(33)44(38)24-27-11-14-32(40)15-12-27/h2-16,23,28,31H,17-22,24-26H2,1H3
InChIKeyNLHAZMLFTBNKLB-UHFFFAOYSA-N
MW646.76 g/mol
LogP6.79
Rot. Bonds11

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

N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 10189708) has the molecular formula C39H39FN4O4 and a molecular weight of 646.76 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID10189708
Molecular FormulaC39H39FN4O4
Molecular Weight646.76 g/mol
Exact Mass646.30
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(C(=O)c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C39H39FN4O4/c1-42(39(46)29-7-3-2-4-8-29)25-31(30-13-16-35-36(23-30)48-26-47-35)19-22-43-20-17-28(18-21-43)37(45)38-41-33-9-5-6-10-34(33)44(38)24-27-11-14-32(40)15-12-27/h2-16,23,28,31H,17-22,24-26H2,1H3
InChIKeyNLHAZMLFTBNKLB-UHFFFAOYSA-N
XLogP6.79
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 56.79
H-Bond Donors ≤ 50
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]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide (CID 10189708) is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]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]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCC(C(=O)c2nc3ccccc3n2Cc2ccc(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]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is NLHAZMLFTBNKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN4O4/c1-42(39(46)29-7-3-2-4-8-29)25-31(30-13-16-35-36(23-30)48-26-47-35)19-22-43-20-17-28(18-21-43)37(45)38-41-33-9-5-6-10-34(33)44(38)24-27-11-14-32(40)15-12-27/h2-16,23,28,31H,17-22,24-26H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 646.76 g/mol, XLogP of 6.79, 11 rotatable bonds, 0 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]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 10189708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).