N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide

C33H37FN6O — CID 21223547

IUPACN-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCCN(c2nc3ccccc3n2CCC#N)CC1)c1ccc(F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C33H37FN6O/c1-37(32(41)27-9-3-2-4-10-27)25-28(26-13-15-29(34)16-14-26)17-22-38-19-8-20-39(24-23-38)33-36-30-11-5-6-12-31(30)40(33)21-7-18-35/h2-6,9-16,28H,7-8,17,19-25H2,1H3
InChIKeyTUKPXAVIOWECHK-UHFFFAOYSA-N
MW552.70 g/mol
LogP5.55
Rot. Bonds10

About N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide

N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide (PubChem CID 21223547) has the molecular formula C33H37FN6O and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
PubChem CID21223547
Molecular FormulaC33H37FN6O
Molecular Weight552.70 g/mol
Exact Mass552.30
IUPAC NameN-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCCN(c2nc3ccccc3n2CCC#N)CC1)c1ccc(F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C33H37FN6O/c1-37(32(41)27-9-3-2-4-10-27)25-28(26-13-15-29(34)16-14-26)17-22-38-19-8-20-39(24-23-38)33-36-30-11-5-6-12-31(30)40(33)21-7-18-35/h2-6,9-16,28H,7-8,17,19-25H2,1H3
InChIKeyTUKPXAVIOWECHK-UHFFFAOYSA-N
XLogP5.55
TPSA68.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 21223776
N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223662
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223669
N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223606
N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 21223576
N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223784
N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223826
N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide
CID 21223667
N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54555178
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide
CID 21223756
N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109748
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
CID 15870531

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide (CID 21223547) is N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide is CN(CC(CCN1CCCN(c2nc3ccccc3n2CCC#N)CC1)c1ccc(F)cc1)C(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The InChIKey is TUKPXAVIOWECHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O/c1-37(32(41)27-9-3-2-4-10-27)25-28(26-13-15-29(34)16-14-26)17-22-38-19-8-20-39(24-23-38)33-36-30-11-5-6-12-31(30)40(33)21-7-18-35/h2-6,9-16,28H,7-8,17,19-25H2,1H3.
What are the key properties of N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide has a molecular weight of 552.70 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 21223547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).